SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AP3-ee0555be/inputs/seq.fa: 1 curr_seq: _GGAAAAGAAUUUAUCUUGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAAAAGAAUUUAUCUUGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.....)))).)))_ nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 20 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (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: 1 Temperature: 1.000000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 59.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 59.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.682470 (E_RNA) where: Base-Base interactions energy: 0.500 where: short stacking energy: 0.500 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 137.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -212.833467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.833467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.568910 (E_RNA) where: Base-Base interactions energy: -144.764 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.002 local terms energy: -69.803277 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -181.067407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.067407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.325201 (E_RNA) where: Base-Base interactions energy: -123.518 where: short stacking energy: -44.311 Base-Backbone interact. energy: -0.081 local terms energy: -57.726418 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -233.173054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.173054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.358416 (E_RNA) where: Base-Base interactions energy: -168.033 where: short stacking energy: -73.435 Base-Backbone interact. energy: -0.001 local terms energy: -65.324090 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.531575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.531575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006830 (E_RNA) where: Base-Base interactions energy: -114.991 where: short stacking energy: -42.781 Base-Backbone interact. energy: -1.023 local terms energy: -50.992539 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -5.855 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -203.211768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.211768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.508471 (E_RNA) where: Base-Base interactions energy: -137.071 where: short stacking energy: -50.805 Base-Backbone interact. energy: -0.149 local terms energy: -66.288311 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -178.543913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.543913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.520466 (E_RNA) where: Base-Base interactions energy: -117.373 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.086 local terms energy: -63.060785 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -146.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.239277 (E_RNA) where: Base-Base interactions energy: -98.312 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.129 local terms energy: -50.798463 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -125.861857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.861857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.659629 (E_RNA) where: Base-Base interactions energy: -86.076 where: short stacking energy: -29.942 Base-Backbone interact. energy: -0.053 local terms energy: -43.531199 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -145.649919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.649919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.959267 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -34.195 Base-Backbone interact. energy: -0.171 local terms energy: -52.129051 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -12.157 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -7.989 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -133.097773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.097773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.984885 (E_RNA) where: Base-Base interactions energy: -91.691 where: short stacking energy: -34.666 Base-Backbone interact. energy: 1.149 local terms energy: -47.442566 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -232.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.856000 (E_RNA) where: Base-Base interactions energy: -162.676 where: short stacking energy: -67.583 Base-Backbone interact. energy: 0.448 local terms energy: -70.628449 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -247.208230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.208230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.259427 (E_RNA) where: Base-Base interactions energy: -170.965 where: short stacking energy: -70.275 Base-Backbone interact. energy: -0.102 local terms energy: -76.192312 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -217.087843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.087843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.436437 (E_RNA) where: Base-Base interactions energy: -148.579 where: short stacking energy: -47.708 Base-Backbone interact. energy: -0.003 local terms energy: -68.855197 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -212.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735736 (E_RNA) where: Base-Base interactions energy: -153.672 where: short stacking energy: -50.645 Base-Backbone interact. energy: 0.624 local terms energy: -59.687750 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -178.255161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.255161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.777208 (E_RNA) where: Base-Base interactions energy: -130.181 where: short stacking energy: -51.256 Base-Backbone interact. energy: -0.646 local terms energy: -49.949860 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -8.983 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -188.955712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.535398 (E_RNA) where: Base-Base interactions energy: -119.475 where: short stacking energy: -43.464 Base-Backbone interact. energy: -0.339 local terms energy: -70.721285 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -193.250856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.250856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.594607 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.118 local terms energy: -52.828822 where: bonds (distance) C4'-P energy: -7.753 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -149.302133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.302133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.824827 (E_RNA) where: Base-Base interactions energy: -92.144 where: short stacking energy: -39.111 Base-Backbone interact. energy: -0.144 local terms energy: -60.537104 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -6.972 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -173.828540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.828540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.791862 (E_RNA) where: Base-Base interactions energy: -122.989 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.075 local terms energy: -52.728082 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -174.664128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.664128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928192 (E_RNA) where: Base-Base interactions energy: -111.291 where: short stacking energy: -37.888 Base-Backbone interact. energy: -0.243 local terms energy: -67.393523 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -247.583883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.583883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.875544 (E_RNA) where: Base-Base interactions energy: -174.407 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.008 local terms energy: -73.460002 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -236.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.034856 (E_RNA) where: Base-Base interactions energy: -163.992 where: short stacking energy: -68.397 Base-Backbone interact. energy: -0.004 local terms energy: -73.038554 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -217.224327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.224327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.007159 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.157 local terms energy: -72.846122 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -218.644183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.644183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.268912 (E_RNA) where: Base-Base interactions energy: -160.036 where: short stacking energy: -53.592 Base-Backbone interact. energy: 0.379 local terms energy: -59.612578 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -193.185060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.185060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.750616 (E_RNA) where: Base-Base interactions energy: -125.639 where: short stacking energy: -50.550 Base-Backbone interact. energy: -0.287 local terms energy: -67.823832 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -170.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.854651 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -40.316 Base-Backbone interact. energy: 0.112 local terms energy: -45.207540 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -203.253491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.253491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.286948 (E_RNA) where: Base-Base interactions energy: -142.007 where: short stacking energy: -51.428 Base-Backbone interact. energy: -0.004 local terms energy: -61.276450 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -7.347 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -150.272821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.272821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.676833 (E_RNA) where: Base-Base interactions energy: -108.081 where: short stacking energy: -38.109 Base-Backbone interact. energy: 0.498 local terms energy: -45.093806 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -4.611 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -208.356196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.411801 (E_RNA) where: Base-Base interactions energy: -147.085 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.094 local terms energy: -61.232835 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -211.141935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.141935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.251055 (E_RNA) where: Base-Base interactions energy: -154.346 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.103 local terms energy: -56.801714 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -242.681845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.681845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.704626 (E_RNA) where: Base-Base interactions energy: -169.994 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.071 local terms energy: -72.639744 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -241.130733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.130733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.164687 (E_RNA) where: Base-Base interactions energy: -165.827 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.124 local terms energy: -75.213821 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -11.860 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -233.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141171 (E_RNA) where: Base-Base interactions energy: -161.433 where: short stacking energy: -67.569 Base-Backbone interact. energy: -0.099 local terms energy: -72.609692 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -225.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.928580 (E_RNA) where: Base-Base interactions energy: -172.481 where: short stacking energy: -59.564 Base-Backbone interact. energy: -0.357 local terms energy: -53.090508 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -9.783 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -220.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450934 (E_RNA) where: Base-Base interactions energy: -149.448 where: short stacking energy: -61.061 Base-Backbone interact. energy: -0.005 local terms energy: -71.997945 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -225.191995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.191995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591155 (E_RNA) where: Base-Base interactions energy: -150.336 where: short stacking energy: -58.712 Base-Backbone interact. energy: -0.187 local terms energy: -75.067469 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -168.101197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.101197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.264729 (E_RNA) where: Base-Base interactions energy: -112.118 where: short stacking energy: -43.420 Base-Backbone interact. energy: 1.221 local terms energy: -59.367643 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 2.164 (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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -211.860638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.860638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.361070 (E_RNA) where: Base-Base interactions energy: -143.490 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.002 local terms energy: -68.869310 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -180.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.940440 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.227 local terms energy: -56.811946 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -216.207171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.207171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222499 (E_RNA) where: Base-Base interactions energy: -149.474 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.068 local terms energy: -66.680044 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -18.854 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -249.100549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.100549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.411784 (E_RNA) where: Base-Base interactions energy: -172.104 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.093 local terms energy: -77.214267 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.143337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.143337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.229429 (E_RNA) where: Base-Base interactions energy: -174.751 where: short stacking energy: -66.709 Base-Backbone interact. energy: -0.106 local terms energy: -72.372487 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -239.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806425 (E_RNA) where: Base-Base interactions energy: -163.219 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.052 local terms energy: -76.535670 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -214.499744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.697484 (E_RNA) where: Base-Base interactions energy: -165.473 where: short stacking energy: -53.823 Base-Backbone interact. energy: 2.037 local terms energy: -51.261394 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -7.704 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -231.746884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.746884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.906981 (E_RNA) where: Base-Base interactions energy: -162.571 where: short stacking energy: -61.525 Base-Backbone interact. energy: 0.398 local terms energy: -69.733724 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -229.832437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.832437 (E_RNA) where: Base-Base interactions energy: -157.329 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.067 local terms energy: -72.437120 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -225.847141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.847141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008183 (E_RNA) where: Base-Base interactions energy: -155.009 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.003 local terms energy: -70.996073 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -144.291919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.291919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.824294 (E_RNA) where: Base-Base interactions energy: -95.554 where: short stacking energy: -35.530 Base-Backbone interact. energy: -1.230 local terms energy: -51.040383 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -207.688947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.688947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.724250 (E_RNA) where: Base-Base interactions energy: -145.846 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.041 local terms energy: -61.837255 where: bonds (distance) C4'-P energy: -8.017 bonds (distance) P-C4' energy: -9.697 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -209.929199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.068362 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -54.157 Base-Backbone interact. energy: -0.089 local terms energy: -63.749292 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -244.355018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.355018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.355018 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.418 local terms energy: -79.252016 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -238.610527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.610527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756309 (E_RNA) where: Base-Base interactions energy: -164.625 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.017 local terms energy: -74.114247 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -19.289 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -237.588513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.588513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.639088 (E_RNA) where: Base-Base interactions energy: -156.196 where: short stacking energy: -69.062 Base-Backbone interact. energy: -0.052 local terms energy: -81.391170 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -220.688258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.688258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.069531 (E_RNA) where: Base-Base interactions energy: -152.429 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.108 local terms energy: -69.533074 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 1.381 (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: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -230.583729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.583729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.667131 (E_RNA) where: Base-Base interactions energy: -165.364 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.164 local terms energy: -65.139023 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -229.740035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.740035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.108240 (E_RNA) where: Base-Base interactions energy: -154.583 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.026 local terms energy: -75.499281 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -232.463149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.614159 (E_RNA) where: Base-Base interactions energy: -158.793 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.443 local terms energy: -73.378453 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -11.879 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -215.080269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.080269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.240325 (E_RNA) where: Base-Base interactions energy: -151.128 where: short stacking energy: -63.585 Base-Backbone interact. energy: -0.001 local terms energy: -64.110774 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -10.337 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -162.665562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.665562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.344884 (E_RNA) where: Base-Base interactions energy: -111.572 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.306 local terms energy: -51.466549 where: bonds (distance) C4'-P energy: -8.464 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -211.276533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.276533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.715102 (E_RNA) where: Base-Base interactions energy: -146.445 where: short stacking energy: -56.455 Base-Backbone interact. energy: 1.592 local terms energy: -66.862118 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -248.236650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.587996 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.013 local terms energy: -77.324723 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -2.135 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -239.555404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.555404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.619499 (E_RNA) where: Base-Base interactions energy: -166.747 where: short stacking energy: -72.474 Base-Backbone interact. energy: -0.015 local terms energy: -72.857354 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: -19.728 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -224.852391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.852391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.056563 (E_RNA) where: Base-Base interactions energy: -163.252 where: short stacking energy: -61.837 Base-Backbone interact. energy: 0.717 local terms energy: -62.522243 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -9.614 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -232.982415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.982415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.047975 (E_RNA) where: Base-Base interactions energy: -159.805 where: short stacking energy: -69.068 Base-Backbone interact. energy: -0.116 local terms energy: -73.126606 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -232.350001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.654951 (E_RNA) where: Base-Base interactions energy: -160.209 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.255 local terms energy: -72.190281 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -229.557114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.841870 (E_RNA) where: Base-Base interactions energy: -160.362 where: short stacking energy: -53.976 Base-Backbone interact. energy: 0.215 local terms energy: -69.694597 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -223.911092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.911092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010025 (E_RNA) where: Base-Base interactions energy: -148.714 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.666 local terms energy: -74.630508 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -213.473515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567513 (E_RNA) where: Base-Base interactions energy: -149.366 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.333 local terms energy: -63.867903 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -209.791900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.135840 (E_RNA) where: Base-Base interactions energy: -143.552 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.134 local terms energy: -66.449333 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -209.749131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.828206 (E_RNA) where: Base-Base interactions energy: -146.788 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.016 local terms energy: -63.023848 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -246.529260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.529260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600097 (E_RNA) where: Base-Base interactions energy: -171.143 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.489 local terms energy: -74.968661 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -234.723776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.723776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313407 (E_RNA) where: Base-Base interactions energy: -169.533 where: short stacking energy: -64.448 Base-Backbone interact. energy: -0.134 local terms energy: -65.646537 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -247.699636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.014151 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.024 local terms energy: -76.908711 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -232.097476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.097476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.188350 (E_RNA) where: Base-Base interactions energy: -159.459 where: short stacking energy: -65.398 Base-Backbone interact. energy: -0.077 local terms energy: -72.652477 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -231.804100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.804100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.145994 (E_RNA) where: Base-Base interactions energy: -165.655 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.118 local terms energy: -66.372731 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -227.633260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.633260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.660586 (E_RNA) where: Base-Base interactions energy: -154.123 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.278 local terms energy: -73.259231 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -219.317111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.317111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.653136 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -65.812 Base-Backbone interact. energy: -0.004 local terms energy: -63.311450 where: bonds (distance) C4'-P energy: -7.065 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.599 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -220.855009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.977267 (E_RNA) where: Base-Base interactions energy: -160.079 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.249 local terms energy: -60.649862 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -210.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.426482 (E_RNA) where: Base-Base interactions energy: -142.838 where: short stacking energy: -55.475 Base-Backbone interact. energy: -0.756 local terms energy: -66.832168 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -208.129714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.129714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288719 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.100 local terms energy: -55.039802 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -6.307 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -246.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220406 (E_RNA) where: Base-Base interactions energy: -174.390 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.013 local terms energy: -72.817000 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -226.544468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.544468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.907784 (E_RNA) where: Base-Base interactions energy: -161.947 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.351 local terms energy: -64.609430 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -235.342009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.342009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.472625 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -66.312 Base-Backbone interact. energy: -0.002 local terms energy: -69.301266 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -243.266147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.266147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.584648 (E_RNA) where: Base-Base interactions energy: -168.382 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.180 local terms energy: -75.023371 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -226.401558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.401558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.668035 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.100 local terms energy: -64.181138 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -230.927370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.927370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.970840 (E_RNA) where: Base-Base interactions energy: -156.072 where: short stacking energy: -69.535 Base-Backbone interact. energy: -0.011 local terms energy: -74.887921 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -230.608568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.608568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.679882 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -63.543 Base-Backbone interact. energy: -0.183 local terms energy: -78.968657 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -217.645847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.645847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.781694 (E_RNA) where: Base-Base interactions energy: -150.493 where: short stacking energy: -59.522 Base-Backbone interact. energy: -0.027 local terms energy: -67.261819 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -216.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.024009 (E_RNA) where: Base-Base interactions energy: -149.602 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.238 local terms energy: -67.184173 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -215.525399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.525399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.988188 (E_RNA) where: Base-Base interactions energy: -146.827 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.220 local terms energy: -68.940975 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -250.557190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.557190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.704891 (E_RNA) where: Base-Base interactions energy: -169.144 where: short stacking energy: -65.746 Base-Backbone interact. energy: -0.102 local terms energy: -81.459087 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -246.987161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.987161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.100233 (E_RNA) where: Base-Base interactions energy: -167.095 where: short stacking energy: -67.660 Base-Backbone interact. energy: -1.027 local terms energy: -78.979181 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -21.902 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -240.269269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.269269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.403717 (E_RNA) where: Base-Base interactions energy: -174.535 where: short stacking energy: -67.245 Base-Backbone interact. energy: -0.093 local terms energy: -65.775420 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -238.900417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.900417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.231806 (E_RNA) where: Base-Base interactions energy: -166.950 where: short stacking energy: -60.464 Base-Backbone interact. energy: -0.356 local terms energy: -71.925408 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -235.829869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.829869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.239676 (E_RNA) where: Base-Base interactions energy: -172.715 where: short stacking energy: -58.995 Base-Backbone interact. energy: -0.315 local terms energy: -63.210150 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -228.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.404721 (E_RNA) where: Base-Base interactions energy: -162.490 where: short stacking energy: -64.710 Base-Backbone interact. energy: 1.988 local terms energy: -68.903259 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -220.441291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.441291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.665508 (E_RNA) where: Base-Base interactions energy: -145.566 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.021 local terms energy: -75.077828 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -19.730 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -228.837903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.837903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.884957 (E_RNA) where: Base-Base interactions energy: -156.159 where: short stacking energy: -63.260 Base-Backbone interact. energy: -0.816 local terms energy: -71.910156 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -218.942276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.942276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.956179 (E_RNA) where: Base-Base interactions energy: -142.947 where: short stacking energy: -59.506 Base-Backbone interact. energy: -0.021 local terms energy: -75.988473 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -215.100109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.100109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.239257 (E_RNA) where: Base-Base interactions energy: -147.971 where: short stacking energy: -62.739 Base-Backbone interact. energy: -0.723 local terms energy: -66.544717 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -251.659758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.659758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.722147 (E_RNA) where: Base-Base interactions energy: -173.542 where: short stacking energy: -63.826 Base-Backbone interact. energy: -0.019 local terms energy: -78.160659 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -239.278914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.278914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.628291 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.077 local terms energy: -75.130991 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -242.582683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135385 (E_RNA) where: Base-Base interactions energy: -168.469 where: short stacking energy: -61.878 Base-Backbone interact. energy: -0.007 local terms energy: -74.659351 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.154 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -244.528156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.528156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.577261 (E_RNA) where: Base-Base interactions energy: -177.342 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.114 local terms energy: -67.120912 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -239.571222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.571222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.862965 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.077 local terms energy: -77.771054 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -230.417386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.417386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.635291 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -67.367 Base-Backbone interact. energy: -0.014 local terms energy: -75.201280 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -223.074241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.251231 (E_RNA) where: Base-Base interactions energy: -156.164 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.627 local terms energy: -66.460713 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -219.541895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.541895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.574021 (E_RNA) where: Base-Base interactions energy: -155.561 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.300 local terms energy: -63.712755 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -7.095 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -208.099779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.143277 (E_RNA) where: Base-Base interactions energy: -141.388 where: short stacking energy: -52.521 Base-Backbone interact. energy: -0.901 local terms energy: -65.854315 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -213.705522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.705522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.970842 (E_RNA) where: Base-Base interactions energy: -145.999 where: short stacking energy: -55.581 Base-Backbone interact. energy: -0.043 local terms energy: -67.928412 where: bonds (distance) C4'-P energy: -8.200 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -257.820768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.820768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.900225 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.066 local terms energy: -76.965805 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -236.795914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.795914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.938861 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.038 local terms energy: -78.753917 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -237.039660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.039660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.291923 (E_RNA) where: Base-Base interactions energy: -164.750 where: short stacking energy: -69.498 Base-Backbone interact. energy: -0.001 local terms energy: -72.541090 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -234.431632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.431632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.456185 (E_RNA) where: Base-Base interactions energy: -156.914 where: short stacking energy: -64.293 Base-Backbone interact. energy: -0.161 local terms energy: -77.380576 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -227.728576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.728576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.915316 (E_RNA) where: Base-Base interactions energy: -155.289 where: short stacking energy: -62.843 Base-Backbone interact. energy: -0.095 local terms energy: -72.530847 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -229.889846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.889846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.943048 (E_RNA) where: Base-Base interactions energy: -162.072 where: short stacking energy: -67.736 Base-Backbone interact. energy: -0.049 local terms energy: -67.822404 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -9.507 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -233.023195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.023195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.044510 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.113 local terms energy: -70.591628 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -218.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.004851 (E_RNA) where: Base-Base interactions energy: -151.941 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.002 local terms energy: -67.061780 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -217.225223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.225223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.327508 (E_RNA) where: Base-Base interactions energy: -152.739 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.097 local terms energy: -64.492020 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -212.345878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.345878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.725057 (E_RNA) where: Base-Base interactions energy: -152.720 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.163 local terms energy: -59.842154 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -240.972422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.972422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.068452 (E_RNA) where: Base-Base interactions energy: -167.222 where: short stacking energy: -68.526 Base-Backbone interact. energy: -0.006 local terms energy: -73.840885 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -244.226178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.226178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.433058 (E_RNA) where: Base-Base interactions energy: -169.039 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.196 local terms energy: -75.198071 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -238.106838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.106838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.157692 (E_RNA) where: Base-Base interactions energy: -161.871 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.006 local terms energy: -76.280577 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -232.399682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.399682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.399682 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -55.871 Base-Backbone interact. energy: -0.126 local terms energy: -70.254322 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -230.172793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.324450 (E_RNA) where: Base-Base interactions energy: -157.007 where: short stacking energy: -61.630 Base-Backbone interact. energy: -0.105 local terms energy: -73.212173 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -228.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.482216 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -65.921 Base-Backbone interact. energy: -0.090 local terms energy: -67.413586 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -221.066139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066139 (E_RNA) where: Base-Base interactions energy: -152.387 where: short stacking energy: -62.127 Base-Backbone interact. energy: 1.310 local terms energy: -69.989026 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -214.297500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.687061 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.135 local terms energy: -66.280922 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -207.332055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.747770 (E_RNA) where: Base-Base interactions energy: -142.150 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.001 local terms energy: -65.596344 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -210.594466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.594466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.720499 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -56.552 Base-Backbone interact. energy: 0.782 local terms energy: -62.578021 where: bonds (distance) C4'-P energy: -7.628 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -247.944507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.585520 (E_RNA) where: Base-Base interactions energy: -175.425 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.058 local terms energy: -73.102199 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -246.287571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.287571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.367623 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.131 local terms energy: -68.831181 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -232.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090532 (E_RNA) where: Base-Base interactions energy: -158.180 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.009 local terms energy: -74.902152 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -232.535858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.557179 (E_RNA) where: Base-Base interactions energy: -156.856 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.681 local terms energy: -75.020070 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -227.691268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.691268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.168426 (E_RNA) where: Base-Base interactions energy: -170.076 where: short stacking energy: -60.370 Base-Backbone interact. energy: -0.044 local terms energy: -58.047659 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -236.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.431957 (E_RNA) where: Base-Base interactions energy: -164.337 where: short stacking energy: -61.469 Base-Backbone interact. energy: -0.069 local terms energy: -72.025685 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -221.696502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.696502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741901 (E_RNA) where: Base-Base interactions energy: -154.227 where: short stacking energy: -62.960 Base-Backbone interact. energy: 0.072 local terms energy: -67.586769 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -225.618020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.618020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.726766 (E_RNA) where: Base-Base interactions energy: -155.518 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.318 local terms energy: -69.890944 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -218.590584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.590584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.944017 (E_RNA) where: Base-Base interactions energy: -152.897 where: short stacking energy: -62.972 Base-Backbone interact. energy: -0.098 local terms energy: -65.949218 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -206.960066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.960066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.982548 (E_RNA) where: Base-Base interactions energy: -137.380 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.004 local terms energy: -69.598300 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -249.322646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.322646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.400348 (E_RNA) where: Base-Base interactions energy: -164.565 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.066 local terms energy: -84.769466 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -22.308 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -242.152638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.152638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.511375 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -64.322 Base-Backbone interact. energy: -0.094 local terms energy: -72.864041 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -20.174 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -249.901459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.901459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.926416 (E_RNA) where: Base-Base interactions energy: -165.893 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.104 local terms energy: -83.929349 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -242.032789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.032789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.119102 (E_RNA) where: Base-Base interactions energy: -162.533 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.044 local terms energy: -79.541497 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -227.605065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.605065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.677099 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -62.764 Base-Backbone interact. energy: -0.020 local terms energy: -71.871277 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -230.624655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.624655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.936835 (E_RNA) where: Base-Base interactions energy: -150.733 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.013 local terms energy: -80.190663 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -225.219439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.333312 (E_RNA) where: Base-Base interactions energy: -149.565 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.096 local terms energy: -75.672037 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -224.802333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.802333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.499853 (E_RNA) where: Base-Base interactions energy: -158.264 where: short stacking energy: -57.090 Base-Backbone interact. energy: 0.271 local terms energy: -67.506921 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -215.993756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.993756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.148129 (E_RNA) where: Base-Base interactions energy: -149.883 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.000 local terms energy: -66.265066 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -216.726366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.726366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904053 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -52.875 Base-Backbone interact. energy: -0.041 local terms energy: -64.517079 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -246.073053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.073053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539110 (E_RNA) where: Base-Base interactions energy: -175.758 where: short stacking energy: -70.196 Base-Backbone interact. energy: -0.120 local terms energy: -70.661116 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -243.093595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.093595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270755 (E_RNA) where: Base-Base interactions energy: -167.867 where: short stacking energy: -68.508 Base-Backbone interact. energy: -0.100 local terms energy: -75.303640 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -233.687697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.089273 (E_RNA) where: Base-Base interactions energy: -161.448 where: short stacking energy: -67.623 Base-Backbone interact. energy: -0.077 local terms energy: -72.564284 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -242.457146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.457146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.717047 (E_RNA) where: Base-Base interactions energy: -174.673 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.322 local terms energy: -67.721754 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -235.789981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.789981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.935492 (E_RNA) where: Base-Base interactions energy: -154.943 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.734 local terms energy: -80.258188 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -234.311629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.311629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.193980 (E_RNA) where: Base-Base interactions energy: -168.865 where: short stacking energy: -57.371 Base-Backbone interact. energy: -0.003 local terms energy: -66.325845 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -227.715807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.715807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.018914 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.014 local terms energy: -70.411860 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -193.460338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.460338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610351 (E_RNA) where: Base-Base interactions energy: -138.819 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.607 local terms energy: -54.184989 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -193.776485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.609737 (E_RNA) where: Base-Base interactions energy: -133.701 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.021 local terms energy: -60.887637 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -209.372746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.372746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641024 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.032 local terms energy: -67.836021 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -246.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.499008 (E_RNA) where: Base-Base interactions energy: -164.725 where: short stacking energy: -71.033 Base-Backbone interact. energy: -0.028 local terms energy: -81.745550 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -242.152715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.152715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.301101 (E_RNA) where: Base-Base interactions energy: -170.027 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.001 local terms energy: -72.273166 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -233.558650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.558650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.662515 (E_RNA) where: Base-Base interactions energy: -166.054 where: short stacking energy: -66.723 Base-Backbone interact. energy: -0.042 local terms energy: -67.567223 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -241.577326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.577326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.973145 (E_RNA) where: Base-Base interactions energy: -165.096 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.152 local terms energy: -76.724280 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -228.186312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.186312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.314635 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.710 local terms energy: -70.617404 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -9.259 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -231.880097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.880097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211744 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.006 local terms energy: -66.867662 where: bonds (distance) C4'-P energy: -13.570 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -212.728862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.728862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.323789 (E_RNA) where: Base-Base interactions energy: -140.039 where: short stacking energy: -55.195 Base-Backbone interact. energy: -0.366 local terms energy: -73.918160 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -226.047926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.047926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083777 (E_RNA) where: Base-Base interactions energy: -153.310 where: short stacking energy: -59.515 Base-Backbone interact. energy: -0.094 local terms energy: -72.679380 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -208.466191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.466191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026145 (E_RNA) where: Base-Base interactions energy: -139.894 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.009 local terms energy: -69.123539 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -202.870108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.870108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873373 (E_RNA) where: Base-Base interactions energy: -148.005 where: short stacking energy: -59.589 Base-Backbone interact. energy: -0.010 local terms energy: -54.858675 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -16.919 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -245.554278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.554278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.665540 (E_RNA) where: Base-Base interactions energy: -169.748 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.098 local terms energy: -75.819399 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -241.476111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.476111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102461 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -62.583 Base-Backbone interact. energy: -0.906 local terms energy: -80.797456 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -243.065917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.065917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221357 (E_RNA) where: Base-Base interactions energy: -170.726 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.003 local terms energy: -72.492542 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -235.026796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.026796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.232689 (E_RNA) where: Base-Base interactions energy: -151.988 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.017 local terms energy: -83.228465 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -18.581 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -233.944566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.944566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.135533 (E_RNA) where: Base-Base interactions energy: -159.262 where: short stacking energy: -63.816 Base-Backbone interact. energy: -0.173 local terms energy: -74.700517 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -228.233856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.233856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.756507 (E_RNA) where: Base-Base interactions energy: -165.046 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.147 local terms energy: -63.563341 where: bonds (distance) C4'-P energy: -12.333 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -232.914858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.914858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.984237 (E_RNA) where: Base-Base interactions energy: -160.600 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.112 local terms energy: -72.272675 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -226.924469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.133312 (E_RNA) where: Base-Base interactions energy: -152.100 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.093 local terms energy: -74.939470 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -209.631235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.631235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.849596 (E_RNA) where: Base-Base interactions energy: -147.530 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.002 local terms energy: -62.318202 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -204.526807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.526807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.558963 (E_RNA) where: Base-Base interactions energy: -144.939 where: short stacking energy: -50.474 Base-Backbone interact. energy: 0.401 local terms energy: -60.020438 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -248.715156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.715156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.773746 (E_RNA) where: Base-Base interactions energy: -175.728 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.024 local terms energy: -73.022092 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -240.496341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.496341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.780612 (E_RNA) where: Base-Base interactions energy: -163.536 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.002 local terms energy: -77.241796 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -232.690157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.690157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.872647 (E_RNA) where: Base-Base interactions energy: -161.357 where: short stacking energy: -64.449 Base-Backbone interact. energy: -0.212 local terms energy: -71.303906 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -234.578456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.578456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.597689 (E_RNA) where: Base-Base interactions energy: -165.984 where: short stacking energy: -65.099 Base-Backbone interact. energy: -0.274 local terms energy: -68.338911 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -236.402335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.402335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.508903 (E_RNA) where: Base-Base interactions energy: -163.525 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.062 local terms energy: -72.921398 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -230.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.942588 (E_RNA) where: Base-Base interactions energy: -164.782 where: short stacking energy: -70.589 Base-Backbone interact. energy: 0.006 local terms energy: -66.166297 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -229.878755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.878755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.064314 (E_RNA) where: Base-Base interactions energy: -159.439 where: short stacking energy: -68.507 Base-Backbone interact. energy: -0.352 local terms energy: -70.273481 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.685 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -217.286976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.374104 (E_RNA) where: Base-Base interactions energy: -143.473 where: short stacking energy: -60.126 Base-Backbone interact. energy: -0.015 local terms energy: -73.886117 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -226.393337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.594909 (E_RNA) where: Base-Base interactions energy: -153.144 where: short stacking energy: -60.076 Base-Backbone interact. energy: -0.090 local terms energy: -73.360422 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -207.367423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.367423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.853493 (E_RNA) where: Base-Base interactions energy: -140.060 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.073 local terms energy: -67.720826 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -250.975529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.975529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.339966 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -68.064 Base-Backbone interact. energy: -0.007 local terms energy: -75.017981 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -17.990 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -239.739036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.739036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.779240 (E_RNA) where: Base-Base interactions energy: -166.860 where: short stacking energy: -73.055 Base-Backbone interact. energy: -0.011 local terms energy: -72.908322 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -238.423789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.423789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.080180 (E_RNA) where: Base-Base interactions energy: -163.946 where: short stacking energy: -63.873 Base-Backbone interact. energy: -0.132 local terms energy: -75.002640 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -246.122411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.122411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.627565 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -63.342 Base-Backbone interact. energy: -0.128 local terms energy: -75.497376 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -230.613728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.684205 (E_RNA) where: Base-Base interactions energy: -164.181 where: short stacking energy: -66.171 Base-Backbone interact. energy: 0.422 local terms energy: -66.925133 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -232.998297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.998297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.114056 (E_RNA) where: Base-Base interactions energy: -156.062 where: short stacking energy: -60.232 Base-Backbone interact. energy: -0.062 local terms energy: -76.989587 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -230.721647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.721647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.130432 (E_RNA) where: Base-Base interactions energy: -157.084 where: short stacking energy: -66.683 Base-Backbone interact. energy: -0.008 local terms energy: -74.038078 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -215.940628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.942924 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.580 local terms energy: -70.952916 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -207.202717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.202717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.917754 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.003 local terms energy: -64.035815 where: bonds (distance) C4'-P energy: -7.858 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -16.667 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -213.131869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.131869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.182010 (E_RNA) where: Base-Base interactions energy: -146.556 where: short stacking energy: -62.016 Base-Backbone interact. energy: -0.123 local terms energy: -67.503238 where: bonds (distance) C4'-P energy: -6.348 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -248.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.115626 (E_RNA) where: Base-Base interactions energy: -177.256 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.252 local terms energy: -70.607174 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -250.817904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.817904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.177678 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -74.600 Base-Backbone interact. energy: -0.003 local terms energy: -69.928528 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -246.662972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.662972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.708036 (E_RNA) where: Base-Base interactions energy: -173.873 where: short stacking energy: -63.026 Base-Backbone interact. energy: -0.038 local terms energy: -72.797235 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -234.110113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.110113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.296251 (E_RNA) where: Base-Base interactions energy: -157.461 where: short stacking energy: -68.812 Base-Backbone interact. energy: 0.257 local terms energy: -77.091869 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -231.672766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.672766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813565 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.071 local terms energy: -66.211460 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -222.860730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.860730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.108541 (E_RNA) where: Base-Base interactions energy: -157.112 where: short stacking energy: -56.975 Base-Backbone interact. energy: 0.289 local terms energy: -66.285791 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -217.194336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.194336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.287391 (E_RNA) where: Base-Base interactions energy: -156.188 where: short stacking energy: -65.840 Base-Backbone interact. energy: -0.028 local terms energy: -61.070995 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -222.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.465471 (E_RNA) where: Base-Base interactions energy: -150.532 where: short stacking energy: -58.182 Base-Backbone interact. energy: -1.041 local terms energy: -70.892049 where: bonds (distance) C4'-P energy: -9.354 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -216.031227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.031227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.164905 (E_RNA) where: Base-Base interactions energy: -159.225 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.159 local terms energy: -56.780967 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -214.346509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.346509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.561191 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -60.281 Base-Backbone interact. energy: -0.019 local terms energy: -72.207166 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -252.444945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.444945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446788 (E_RNA) where: Base-Base interactions energy: -178.888 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.145 local terms energy: -73.414243 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -250.243615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.243615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.331966 (E_RNA) where: Base-Base interactions energy: -177.304 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.012 local terms energy: -73.015579 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -235.356325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.356325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.643189 (E_RNA) where: Base-Base interactions energy: -164.407 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.101 local terms energy: -71.135884 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -230.616494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.616494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.833275 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.009 local terms energy: -76.866991 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -237.735962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.735962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.972895 (E_RNA) where: Base-Base interactions energy: -161.483 where: short stacking energy: -63.483 Base-Backbone interact. energy: 0.237 local terms energy: -76.726170 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -225.021988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.259668 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.493 local terms energy: -70.352670 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -225.302709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.302709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.368822 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.019 local terms energy: -71.204794 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -221.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.947057 (E_RNA) where: Base-Base interactions energy: -158.514 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.594 local terms energy: -62.839011 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -223.413111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.413111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413111 (E_RNA) where: Base-Base interactions energy: -158.839 where: short stacking energy: -69.658 Base-Backbone interact. energy: 0.226 local terms energy: -64.799790 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -206.119054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.119054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.644320 (E_RNA) where: Base-Base interactions energy: -142.320 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.124 local terms energy: -64.200625 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -252.101266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.101266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.152878 (E_RNA) where: Base-Base interactions energy: -177.176 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.097 local terms energy: -74.880486 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -241.845099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.845099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.055693 (E_RNA) where: Base-Base interactions energy: -161.703 where: short stacking energy: -72.998 Base-Backbone interact. energy: -0.028 local terms energy: -80.325137 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -242.433280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.433280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.473902 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -60.526 Base-Backbone interact. energy: -0.113 local terms energy: -80.341010 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -237.140609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.140609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.151219 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.100 local terms energy: -70.870480 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -232.740561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.740561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.829353 (E_RNA) where: Base-Base interactions energy: -171.622 where: short stacking energy: -66.874 Base-Backbone interact. energy: -0.236 local terms energy: -60.971534 where: bonds (distance) C4'-P energy: -7.080 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -229.353804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.353804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.539181 (E_RNA) where: Base-Base interactions energy: -157.319 where: short stacking energy: -68.658 Base-Backbone interact. energy: -0.025 local terms energy: -72.195310 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -217.944848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.944848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139651 (E_RNA) where: Base-Base interactions energy: -146.332 where: short stacking energy: -57.365 Base-Backbone interact. energy: 0.512 local terms energy: -72.320442 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -219.565574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.565574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.966473 (E_RNA) where: Base-Base interactions energy: -149.903 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.693 local terms energy: -69.370500 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.492347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.691159 (E_RNA) where: Base-Base interactions energy: -152.484 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.141 local terms energy: -64.065650 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -210.590720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.590720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.666493 (E_RNA) where: Base-Base interactions energy: -149.523 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.084 local terms energy: -61.058964 where: bonds (distance) C4'-P energy: -11.102 bonds (distance) P-C4' energy: -12.260 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -243.739919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.739919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.803852 (E_RNA) where: Base-Base interactions energy: -165.327 where: short stacking energy: -71.108 Base-Backbone interact. energy: -0.009 local terms energy: -78.467716 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -243.602765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.602765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.619962 (E_RNA) where: Base-Base interactions energy: -161.628 where: short stacking energy: -70.237 Base-Backbone interact. energy: -0.222 local terms energy: -81.770125 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -237.802425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.802425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.917490 (E_RNA) where: Base-Base interactions energy: -162.363 where: short stacking energy: -70.720 Base-Backbone interact. energy: -0.001 local terms energy: -75.552647 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -243.263152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.263152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.369972 (E_RNA) where: Base-Base interactions energy: -177.001 where: short stacking energy: -57.738 Base-Backbone interact. energy: -0.107 local terms energy: -66.261751 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -226.190930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.190930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.254197 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.469 local terms energy: -64.716962 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -11.602 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -226.967576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.117392 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.849 local terms energy: -67.845251 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -227.504164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.504164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.609345 (E_RNA) where: Base-Base interactions energy: -158.403 where: short stacking energy: -67.396 Base-Backbone interact. energy: -0.018 local terms energy: -69.188232 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -216.933915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.933915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.339139 (E_RNA) where: Base-Base interactions energy: -143.051 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.069 local terms energy: -74.219879 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -215.955794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.955794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.156266 (E_RNA) where: Base-Base interactions energy: -146.061 where: short stacking energy: -62.587 Base-Backbone interact. energy: 1.246 local terms energy: -71.341362 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -214.101330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.101330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.218204 (E_RNA) where: Base-Base interactions energy: -142.717 where: short stacking energy: -54.873 Base-Backbone interact. energy: -1.311 local terms energy: -70.191035 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -9.468 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -243.126658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.126658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126658 (E_RNA) where: Base-Base interactions energy: -166.357 where: short stacking energy: -69.246 Base-Backbone interact. energy: -0.139 local terms energy: -76.631028 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -240.207470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.207470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.467521 (E_RNA) where: Base-Base interactions energy: -163.406 where: short stacking energy: -62.549 Base-Backbone interact. energy: -0.002 local terms energy: -77.060222 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -248.181974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.181974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.291047 (E_RNA) where: Base-Base interactions energy: -167.663 where: short stacking energy: -75.614 Base-Backbone interact. energy: -0.093 local terms energy: -80.534791 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -232.231180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.231180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.231180 (E_RNA) where: Base-Base interactions energy: -149.972 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.188 local terms energy: -82.070680 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -222.033747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.033747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.176381 (E_RNA) where: Base-Base interactions energy: -149.499 where: short stacking energy: -57.638 Base-Backbone interact. energy: 2.389 local terms energy: -75.066088 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -224.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666328 (E_RNA) where: Base-Base interactions energy: -150.939 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.692 local terms energy: -73.034964 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -229.626071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.626071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.963651 (E_RNA) where: Base-Base interactions energy: -164.983 where: short stacking energy: -69.118 Base-Backbone interact. energy: -0.002 local terms energy: -64.978619 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -225.912228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.912228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.000982 (E_RNA) where: Base-Base interactions energy: -149.453 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.416 local terms energy: -76.131931 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -18.825 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -212.612484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.612484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.921833 (E_RNA) where: Base-Base interactions energy: -146.234 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.097 local terms energy: -66.591503 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -203.785570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.785570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.283177 (E_RNA) where: Base-Base interactions energy: -137.654 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.001 local terms energy: -66.628538 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -249.181516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.421070 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.026 local terms energy: -68.759404 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -245.176019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.176019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.311851 (E_RNA) where: Base-Base interactions energy: -170.871 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.538 local terms energy: -73.902110 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -235.657172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.657172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.663314 (E_RNA) where: Base-Base interactions energy: -159.053 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.015 local terms energy: -76.595364 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -233.774978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.774978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.920790 (E_RNA) where: Base-Base interactions energy: -166.141 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.075 local terms energy: -67.705523 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -235.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.175341 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -65.446 Base-Backbone interact. energy: -0.090 local terms energy: -71.327657 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -224.762150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.762150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.956013 (E_RNA) where: Base-Base interactions energy: -152.952 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.158 local terms energy: -71.845318 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -229.178472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.178472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.333203 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.829 local terms energy: -67.875561 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -230.395246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.395246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.541259 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -70.892 Base-Backbone interact. energy: -0.137 local terms energy: -72.444889 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -219.057678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.057678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.326788 (E_RNA) where: Base-Base interactions energy: -162.572 where: short stacking energy: -63.324 Base-Backbone interact. energy: -0.108 local terms energy: -56.646220 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -211.801141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.837593 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.007 local terms energy: -56.858620 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -247.745840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.745840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.796068 (E_RNA) where: Base-Base interactions energy: -171.833 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.001 local terms energy: -75.962556 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -241.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.437567 (E_RNA) where: Base-Base interactions energy: -162.543 where: short stacking energy: -68.143 Base-Backbone interact. energy: -0.148 local terms energy: -78.746584 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -237.359152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.359152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.800991 (E_RNA) where: Base-Base interactions energy: -160.034 where: short stacking energy: -66.678 Base-Backbone interact. energy: -1.184 local terms energy: -76.582728 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -228.947921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.100274 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -61.453 Base-Backbone interact. energy: -0.239 local terms energy: -72.065650 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -226.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962842 (E_RNA) where: Base-Base interactions energy: -162.868 where: short stacking energy: -64.556 Base-Backbone interact. energy: -0.336 local terms energy: -63.759017 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -217.171554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.171554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249945 (E_RNA) where: Base-Base interactions energy: -153.130 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.273 local terms energy: -63.847780 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -222.062055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.415199 (E_RNA) where: Base-Base interactions energy: -158.651 where: short stacking energy: -64.279 Base-Backbone interact. energy: -0.785 local terms energy: -62.978895 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -216.109801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196832 (E_RNA) where: Base-Base interactions energy: -148.444 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.007 local terms energy: -67.746177 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -211.512104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.631668 (E_RNA) where: Base-Base interactions energy: -148.481 where: short stacking energy: -54.489 Base-Backbone interact. energy: -0.116 local terms energy: -63.034489 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -209.006775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.006775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.444441 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.007 local terms energy: -68.041936 where: bonds (distance) C4'-P energy: -6.576 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -247.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.180288 (E_RNA) where: Base-Base interactions energy: -162.751 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.447 local terms energy: -83.982333 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -248.097878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.097878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.141216 (E_RNA) where: Base-Base interactions energy: -178.570 where: short stacking energy: -72.331 Base-Backbone interact. energy: -0.045 local terms energy: -69.526062 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -242.967376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.967376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126026 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.128 local terms energy: -78.994289 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -232.281992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.281992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.442539 (E_RNA) where: Base-Base interactions energy: -161.467 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.002 local terms energy: -70.973581 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -231.011722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.141414 (E_RNA) where: Base-Base interactions energy: -159.152 where: short stacking energy: -60.646 Base-Backbone interact. energy: -0.185 local terms energy: -71.803653 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -231.337734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.337734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692919 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -56.668 Base-Backbone interact. energy: -0.023 local terms energy: -68.517200 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -10.097 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -224.619818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.619818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.054984 (E_RNA) where: Base-Base interactions energy: -154.882 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.621 local terms energy: -69.551696 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -222.967944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.967944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.353271 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.013 local terms energy: -71.581734 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -7.934 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -226.003584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.003584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.058822 (E_RNA) where: Base-Base interactions energy: -150.895 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.004 local terms energy: -75.160413 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -210.524355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.524355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.782554 (E_RNA) where: Base-Base interactions energy: -149.790 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.113 local terms energy: -60.879383 where: bonds (distance) C4'-P energy: -7.424 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -243.055081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.055081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.113642 (E_RNA) where: Base-Base interactions energy: -167.342 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.093 local terms energy: -75.678155 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -238.397495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.397495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.487314 (E_RNA) where: Base-Base interactions energy: -164.172 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.023 local terms energy: -74.292509 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.647 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -226.804340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.804340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.403216 (E_RNA) where: Base-Base interactions energy: -151.312 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.101 local terms energy: -75.989902 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -234.053608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.053608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.103762 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -61.741 Base-Backbone interact. energy: -0.246 local terms energy: -71.774127 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -239.162404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.162404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.400043 (E_RNA) where: Base-Base interactions energy: -165.581 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.001 local terms energy: -73.817395 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -223.240468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.240468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.357724 (E_RNA) where: Base-Base interactions energy: -151.240 where: short stacking energy: -59.451 Base-Backbone interact. energy: -0.282 local terms energy: -71.834833 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -217.716183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.889774 (E_RNA) where: Base-Base interactions energy: -155.373 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.196 local terms energy: -62.320450 where: bonds (distance) C4'-P energy: -7.876 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -223.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439938 (E_RNA) where: Base-Base interactions energy: -156.550 where: short stacking energy: -63.078 Base-Backbone interact. energy: -0.198 local terms energy: -66.692494 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -220.152350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.152350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242889 (E_RNA) where: Base-Base interactions energy: -150.488 where: short stacking energy: -61.298 Base-Backbone interact. energy: -0.000 local terms energy: -69.754294 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -207.438212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.438212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520618 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.099 local terms energy: -60.539626 where: bonds (distance) C4'-P energy: -9.680 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -249.483024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.483024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.558463 (E_RNA) where: Base-Base interactions energy: -170.019 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.001 local terms energy: -79.538444 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -238.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.546277 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -68.948 Base-Backbone interact. energy: -0.008 local terms energy: -72.156237 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -250.188672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.188672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211487 (E_RNA) where: Base-Base interactions energy: -172.810 where: short stacking energy: -71.055 Base-Backbone interact. energy: -0.480 local terms energy: -76.921357 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -237.415128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.415128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640557 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -67.720 Base-Backbone interact. energy: 0.243 local terms energy: -73.943688 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -231.842923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.842923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.127624 (E_RNA) where: Base-Base interactions energy: -160.035 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.695 local terms energy: -71.397031 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -232.260099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.260099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.321591 (E_RNA) where: Base-Base interactions energy: -163.226 where: short stacking energy: -68.145 Base-Backbone interact. energy: -0.007 local terms energy: -69.088551 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -222.777522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.777522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829019 (E_RNA) where: Base-Base interactions energy: -157.420 where: short stacking energy: -58.690 Base-Backbone interact. energy: -0.020 local terms energy: -65.388381 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -221.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.440990 (E_RNA) where: Base-Base interactions energy: -150.119 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.045 local terms energy: -71.277337 where: bonds (distance) C4'-P energy: -12.180 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -215.414531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.414531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.525179 (E_RNA) where: Base-Base interactions energy: -149.877 where: short stacking energy: -58.608 Base-Backbone interact. energy: -0.102 local terms energy: -65.546267 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -13.157 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -207.997032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.997032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.099123 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -59.939 Base-Backbone interact. energy: -0.006 local terms energy: -60.845320 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -243.232300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.232300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.308333 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.016 local terms energy: -75.752097 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -238.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.167111 (E_RNA) where: Base-Base interactions energy: -159.983 where: short stacking energy: -64.493 Base-Backbone interact. energy: -0.039 local terms energy: -78.145039 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -240.307681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.307681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.688777 (E_RNA) where: Base-Base interactions energy: -168.662 where: short stacking energy: -62.673 Base-Backbone interact. energy: -0.216 local terms energy: -71.810677 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -236.129123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.129123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.347224 (E_RNA) where: Base-Base interactions energy: -166.297 where: short stacking energy: -58.584 Base-Backbone interact. energy: -0.090 local terms energy: -69.960590 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -226.044326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.044326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.509170 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.014 local terms energy: -77.821779 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -231.236338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.236338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.315751 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.121 local terms energy: -72.310384 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -219.657751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.657751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.311199 (E_RNA) where: Base-Base interactions energy: -154.480 where: short stacking energy: -58.411 Base-Backbone interact. energy: -0.929 local terms energy: -64.902456 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -221.864180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.864180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.107336 (E_RNA) where: Base-Base interactions energy: -161.445 where: short stacking energy: -67.047 Base-Backbone interact. energy: -0.014 local terms energy: -60.648429 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -215.024908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.116519 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -57.129 Base-Backbone interact. energy: -0.671 local terms energy: -65.679862 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -211.072384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.072384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.270149 (E_RNA) where: Base-Base interactions energy: -154.316 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.102 local terms energy: -56.852015 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -7.214 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -253.080137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.080137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.153576 (E_RNA) where: Base-Base interactions energy: -179.714 where: short stacking energy: -72.293 Base-Backbone interact. energy: -0.012 local terms energy: -73.427977 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -250.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.609664 (E_RNA) where: Base-Base interactions energy: -173.960 where: short stacking energy: -64.446 Base-Backbone interact. energy: -0.111 local terms energy: -76.539131 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -241.593175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.593175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.237553 (E_RNA) where: Base-Base interactions energy: -169.526 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.143 local terms energy: -72.569187 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -236.238227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.238227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.335224 (E_RNA) where: Base-Base interactions energy: -171.321 where: short stacking energy: -67.952 Base-Backbone interact. energy: -0.001 local terms energy: -65.012783 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -235.561831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.561831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.604822 (E_RNA) where: Base-Base interactions energy: -159.241 where: short stacking energy: -63.864 Base-Backbone interact. energy: -0.149 local terms energy: -76.215063 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -224.355831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.355831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.502598 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -60.786 Base-Backbone interact. energy: -0.517 local terms energy: -70.093800 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -225.937658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.937658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.007842 (E_RNA) where: Base-Base interactions energy: -166.662 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.114 local terms energy: -59.232781 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -7.948 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -20.217 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -222.288876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.288876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.301581 (E_RNA) where: Base-Base interactions energy: -154.254 where: short stacking energy: -63.456 Base-Backbone interact. energy: -0.079 local terms energy: -67.968440 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -224.190800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.190800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.233183 (E_RNA) where: Base-Base interactions energy: -155.113 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.203 local terms energy: -68.916628 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -208.522003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.522003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001813 (E_RNA) where: Base-Base interactions energy: -149.172 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.023 local terms energy: -59.807135 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -12.679 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -254.610245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610245 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.046 local terms energy: -69.772906 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -242.517832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.517832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.790915 (E_RNA) where: Base-Base interactions energy: -168.639 where: short stacking energy: -62.724 Base-Backbone interact. energy: -0.152 local terms energy: -73.999546 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -242.310091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.310091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.730147 (E_RNA) where: Base-Base interactions energy: -173.431 where: short stacking energy: -63.274 Base-Backbone interact. energy: 0.110 local terms energy: -69.408336 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -243.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.340823 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.125 local terms energy: -73.835238 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -222.533023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.533023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.826647 (E_RNA) where: Base-Base interactions energy: -148.645 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.374 local terms energy: -73.807837 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -225.436976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.436976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.482172 (E_RNA) where: Base-Base interactions energy: -151.511 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.044 local terms energy: -73.927261 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -221.884039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.027427 (E_RNA) where: Base-Base interactions energy: -151.778 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.073 local terms energy: -70.175958 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -221.206799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.206799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.413503 (E_RNA) where: Base-Base interactions energy: -149.764 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.040 local terms energy: -71.609405 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -215.399678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.399678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.519025 (E_RNA) where: Base-Base interactions energy: -154.136 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.015 local terms energy: -61.367621 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -211.520625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.520625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.670588 (E_RNA) where: Base-Base interactions energy: -139.984 where: short stacking energy: -58.771 Base-Backbone interact. energy: 0.859 local terms energy: -72.545180 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -251.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.232213 (E_RNA) where: Base-Base interactions energy: -176.205 where: short stacking energy: -73.172 Base-Backbone interact. energy: -0.000 local terms energy: -75.027223 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -255.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.255406 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -72.927 Base-Backbone interact. energy: 0.176 local terms energy: -73.795457 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -234.301335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.301335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452700 (E_RNA) where: Base-Base interactions energy: -167.729 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.194 local terms energy: -66.529589 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -231.347704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.347704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.374266 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.005 local terms energy: -81.488155 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -20.501 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -226.316276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.316276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.585188 (E_RNA) where: Base-Base interactions energy: -151.829 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.163 local terms energy: -74.592720 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -7.517 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -228.178233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.278641 (E_RNA) where: Base-Base interactions energy: -156.948 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.060 local terms energy: -71.270857 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -225.262855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.262855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.289806 (E_RNA) where: Base-Base interactions energy: -155.966 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.006 local terms energy: -69.317548 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -218.873732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.873732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.074394 (E_RNA) where: Base-Base interactions energy: -149.485 where: short stacking energy: -58.120 Base-Backbone interact. energy: -0.474 local terms energy: -69.114891 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -216.463410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.463410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.828400 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -57.745 Base-Backbone interact. energy: 0.267 local terms energy: -72.187358 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -210.476047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.476047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.631992 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -64.249 Base-Backbone interact. energy: -0.006 local terms energy: -67.336974 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -253.443901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.443901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.543822 (E_RNA) where: Base-Base interactions energy: -181.365 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.086 local terms energy: -72.093532 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -242.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.925861 (E_RNA) where: Base-Base interactions energy: -168.579 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.000 local terms energy: -74.346745 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -247.544103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.544103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.688688 (E_RNA) where: Base-Base interactions energy: -170.341 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.000 local terms energy: -77.346987 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -231.173691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.173691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337607 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -63.958 Base-Backbone interact. energy: -0.005 local terms energy: -71.823685 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -226.682745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.682745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.016157 (E_RNA) where: Base-Base interactions energy: -155.420 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.050 local terms energy: -71.546394 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -228.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.604101 (E_RNA) where: Base-Base interactions energy: -152.845 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.002 local terms energy: -75.756608 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -226.388869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.388869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.574696 (E_RNA) where: Base-Base interactions energy: -157.917 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.141 local terms energy: -68.516859 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -221.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.823350 (E_RNA) where: Base-Base interactions energy: -150.529 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.631 local terms energy: -70.663384 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -224.781025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.781025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.783509 (E_RNA) where: Base-Base interactions energy: -159.778 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.038 local terms energy: -64.968200 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -204.500941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.500941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.554136 (E_RNA) where: Base-Base interactions energy: -146.836 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.099 local terms energy: -57.618779 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -11.109 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -4.065 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -252.629299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.629299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.706357 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.087 local terms energy: -70.583328 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -248.935542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.935542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.093980 (E_RNA) where: Base-Base interactions energy: -176.229 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.005 local terms energy: -72.859504 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -237.700306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.700306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013052 (E_RNA) where: Base-Base interactions energy: -156.030 where: short stacking energy: -64.462 Base-Backbone interact. energy: 0.045 local terms energy: -82.027995 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -238.521135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.521135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.568379 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -67.621 Base-Backbone interact. energy: -0.011 local terms energy: -78.880888 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -229.733276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.733276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.173310 (E_RNA) where: Base-Base interactions energy: -158.500 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.001 local terms energy: -71.671950 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -223.989646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.989646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.083977 (E_RNA) where: Base-Base interactions energy: -155.851 where: short stacking energy: -62.972 Base-Backbone interact. energy: 0.552 local terms energy: -68.784119 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -11.341 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -231.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.325992 (E_RNA) where: Base-Base interactions energy: -167.253 where: short stacking energy: -59.445 Base-Backbone interact. energy: -0.115 local terms energy: -63.958274 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -222.711463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.711463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.843195 (E_RNA) where: Base-Base interactions energy: -146.134 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.025 local terms energy: -76.684046 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -218.668600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.668600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.021187 (E_RNA) where: Base-Base interactions energy: -147.628 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.228 local terms energy: -71.165537 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -207.428968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.433638 (E_RNA) where: Base-Base interactions energy: -149.571 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.044 local terms energy: -57.817735 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -247.368593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.483408 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -69.516 Base-Backbone interact. energy: 0.025 local terms energy: -72.427429 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -239.691734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.691734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.747240 (E_RNA) where: Base-Base interactions energy: -176.715 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.030 local terms energy: -63.001859 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -245.091837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.091837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.348847 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -66.925 Base-Backbone interact. energy: -0.682 local terms energy: -73.024374 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -232.179584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.179584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.321698 (E_RNA) where: Base-Base interactions energy: -163.238 where: short stacking energy: -66.704 Base-Backbone interact. energy: 0.317 local terms energy: -69.401028 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -231.048930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.048930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.207332 (E_RNA) where: Base-Base interactions energy: -170.403 where: short stacking energy: -69.806 Base-Backbone interact. energy: -0.005 local terms energy: -60.799545 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -226.046807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.046807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.218982 (E_RNA) where: Base-Base interactions energy: -158.024 where: short stacking energy: -64.165 Base-Backbone interact. energy: -0.002 local terms energy: -68.193407 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -218.818406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.818406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.935873 (E_RNA) where: Base-Base interactions energy: -154.423 where: short stacking energy: -55.877 Base-Backbone interact. energy: -0.055 local terms energy: -64.457797 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -213.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.933316 (E_RNA) where: Base-Base interactions energy: -147.323 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.001 local terms energy: -66.609469 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -211.542606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.542606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.554528 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -60.732 Base-Backbone interact. energy: -0.166 local terms energy: -59.936798 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -6.709 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -216.313731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.313731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.531098 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.105 local terms energy: -72.172742 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -244.509761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.509761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.765795 (E_RNA) where: Base-Base interactions energy: -167.210 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.007 local terms energy: -77.548877 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -250.048123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.048123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.107198 (E_RNA) where: Base-Base interactions energy: -177.084 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.099 local terms energy: -72.924497 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -242.817873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.817873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465275 (E_RNA) where: Base-Base interactions energy: -173.522 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.006 local terms energy: -69.936839 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -229.557763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.557763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.624385 (E_RNA) where: Base-Base interactions energy: -163.011 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.039 local terms energy: -66.574220 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -221.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.058295 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.080 local terms energy: -70.950285 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -220.790425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.188355 (E_RNA) where: Base-Base interactions energy: -153.801 where: short stacking energy: -55.397 Base-Backbone interact. energy: -0.133 local terms energy: -67.254322 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -231.158445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.158445 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.040 local terms energy: -63.109613 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -14.929 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -215.436295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.436295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.629214 (E_RNA) where: Base-Base interactions energy: -151.479 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.041 local terms energy: -64.109335 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -10.085 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -221.495989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.546089 (E_RNA) where: Base-Base interactions energy: -159.693 where: short stacking energy: -54.870 Base-Backbone interact. energy: -0.107 local terms energy: -61.745733 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -10.974 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -208.853300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.853300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.322065 (E_RNA) where: Base-Base interactions energy: -153.247 where: short stacking energy: -66.595 Base-Backbone interact. energy: -0.007 local terms energy: -56.067964 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -250.798532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.068204 (E_RNA) where: Base-Base interactions energy: -175.109 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.650 local terms energy: -75.308865 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -244.584205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.584205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.811522 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -68.127 Base-Backbone interact. energy: 0.369 local terms energy: -75.446150 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -237.192518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.205979 (E_RNA) where: Base-Base interactions energy: -156.203 where: short stacking energy: -64.101 Base-Backbone interact. energy: 0.086 local terms energy: -81.088748 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -21.890 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -237.312702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.312702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.507529 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.000 local terms energy: -76.217566 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -236.044296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.044296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.100011 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.714 local terms energy: -69.005036 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -228.679097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.679097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.034695 (E_RNA) where: Base-Base interactions energy: -167.404 where: short stacking energy: -62.946 Base-Backbone interact. energy: -0.217 local terms energy: -61.414096 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -223.394627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.394627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.428614 (E_RNA) where: Base-Base interactions energy: -153.097 where: short stacking energy: -61.087 Base-Backbone interact. energy: -0.098 local terms energy: -70.233265 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -217.511547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.511547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.797725 (E_RNA) where: Base-Base interactions energy: -152.800 where: short stacking energy: -62.557 Base-Backbone interact. energy: 0.777 local terms energy: -65.774252 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -210.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478631 (E_RNA) where: Base-Base interactions energy: -140.015 where: short stacking energy: -57.306 Base-Backbone interact. energy: 1.264 local terms energy: -71.727257 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -205.799224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.799224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340602 (E_RNA) where: Base-Base interactions energy: -136.256 where: short stacking energy: -56.805 Base-Backbone interact. energy: 0.059 local terms energy: -70.144042 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -8.797 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -253.500160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.500160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.772792 (E_RNA) where: Base-Base interactions energy: -177.072 where: short stacking energy: -60.972 Base-Backbone interact. energy: -0.474 local terms energy: -76.226515 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -243.078923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.078923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.223381 (E_RNA) where: Base-Base interactions energy: -167.522 where: short stacking energy: -68.808 Base-Backbone interact. energy: -0.002 local terms energy: -75.698966 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -17.746 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -237.869248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.869248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.995932 (E_RNA) where: Base-Base interactions energy: -163.662 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.464 local terms energy: -73.869171 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -236.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634316 (E_RNA) where: Base-Base interactions energy: -164.137 where: short stacking energy: -69.345 Base-Backbone interact. energy: -0.026 local terms energy: -72.470875 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -233.340494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.340494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.456496 (E_RNA) where: Base-Base interactions energy: -158.508 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.004 local terms energy: -74.944384 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -226.011790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.011790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.221670 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -69.878 Base-Backbone interact. energy: 1.136 local terms energy: -66.026108 where: bonds (distance) C4'-P energy: -6.257 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -230.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.361120 (E_RNA) where: Base-Base interactions energy: -158.577 where: short stacking energy: -64.642 Base-Backbone interact. energy: -0.003 local terms energy: -71.781088 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -227.088744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.088744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.514426 (E_RNA) where: Base-Base interactions energy: -152.663 where: short stacking energy: -58.330 Base-Backbone interact. energy: -0.098 local terms energy: -74.753340 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -217.995965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.995965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.305299 (E_RNA) where: Base-Base interactions energy: -143.810 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.047 local terms energy: -74.448106 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -211.369546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.369546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.568302 (E_RNA) where: Base-Base interactions energy: -141.236 where: short stacking energy: -60.438 Base-Backbone interact. energy: -0.024 local terms energy: -70.307715 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -245.628667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.628667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.705006 (E_RNA) where: Base-Base interactions energy: -166.538 where: short stacking energy: -75.211 Base-Backbone interact. energy: -0.000 local terms energy: -79.166575 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -244.009568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.121166 (E_RNA) where: Base-Base interactions energy: -162.691 where: short stacking energy: -63.915 Base-Backbone interact. energy: -1.030 local terms energy: -80.399760 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -235.255236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.255236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.452847 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.038 local terms energy: -72.898098 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -232.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.468743 (E_RNA) where: Base-Base interactions energy: -158.057 where: short stacking energy: -60.429 Base-Backbone interact. energy: 0.201 local terms energy: -74.613201 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -224.790914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.790914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.887644 (E_RNA) where: Base-Base interactions energy: -151.895 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.120 local terms energy: -72.872424 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -227.462764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.766317 (E_RNA) where: Base-Base interactions energy: -164.477 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.011 local terms energy: -63.278669 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -217.359795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.359795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.223701 (E_RNA) where: Base-Base interactions energy: -148.151 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.372 local terms energy: -69.701346 where: bonds (distance) C4'-P energy: -10.134 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -213.977609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.182594 (E_RNA) where: Base-Base interactions energy: -152.687 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.029 local terms energy: -61.466576 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -8.439 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -218.303481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.303481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.404593 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.093 local terms energy: -65.663057 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -207.785879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.368881 (E_RNA) where: Base-Base interactions energy: -142.986 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.221 local terms energy: -65.162044 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -9.341 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -248.567061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.567061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.852098 (E_RNA) where: Base-Base interactions energy: -175.213 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.581 local terms energy: -73.057792 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -240.271661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.271661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.299325 (E_RNA) where: Base-Base interactions energy: -165.287 where: short stacking energy: -71.217 Base-Backbone interact. energy: -0.082 local terms energy: -74.930217 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -241.196043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.196043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.302860 (E_RNA) where: Base-Base interactions energy: -172.214 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.080 local terms energy: -69.008544 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -232.180598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.180598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.266624 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -61.604 Base-Backbone interact. energy: 0.118 local terms energy: -66.188233 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -234.501448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.501448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.815958 (E_RNA) where: Base-Base interactions energy: -162.797 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.112 local terms energy: -71.906216 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -17.866 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -220.468676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.468676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.662651 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -62.566 Base-Backbone interact. energy: -0.113 local terms energy: -76.011843 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -223.615020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.615020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914649 (E_RNA) where: Base-Base interactions energy: -160.601 where: short stacking energy: -62.770 Base-Backbone interact. energy: -0.515 local terms energy: -62.799581 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -206.768396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.525160 (E_RNA) where: Base-Base interactions energy: -141.937 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.266 local terms energy: -65.322785 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -213.722984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.722984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564342 (E_RNA) where: Base-Base interactions energy: -149.836 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.058 local terms energy: -64.669623 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -214.401746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.555951 (E_RNA) where: Base-Base interactions energy: -154.615 where: short stacking energy: -59.578 Base-Backbone interact. energy: 0.143 local terms energy: -60.084078 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -246.791616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.791616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.855279 (E_RNA) where: Base-Base interactions energy: -170.325 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.167 local terms energy: -76.363554 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -245.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.795535 (E_RNA) where: Base-Base interactions energy: -175.522 where: short stacking energy: -66.689 Base-Backbone interact. energy: -0.052 local terms energy: -70.221619 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -240.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.198370 (E_RNA) where: Base-Base interactions energy: -168.772 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.135 local terms energy: -71.290759 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -240.838323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.838323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948035 (E_RNA) where: Base-Base interactions energy: -174.259 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.205 local terms energy: -66.483559 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -19.529 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -232.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.286670 (E_RNA) where: Base-Base interactions energy: -167.501 where: short stacking energy: -62.348 Base-Backbone interact. energy: -0.001 local terms energy: -64.784323 where: bonds (distance) C4'-P energy: -10.288 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -229.903852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.903852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.958666 (E_RNA) where: Base-Base interactions energy: -158.938 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.005 local terms energy: -71.016568 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -222.364122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.364122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.699118 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -59.670 Base-Backbone interact. energy: 0.874 local terms energy: -77.736030 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -218.037561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.037561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.163866 (E_RNA) where: Base-Base interactions energy: -152.830 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.113 local terms energy: -65.221391 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -217.441949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.441949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.490182 (E_RNA) where: Base-Base interactions energy: -154.359 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.062 local terms energy: -63.069829 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -213.817248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.817248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.945807 (E_RNA) where: Base-Base interactions energy: -147.022 where: short stacking energy: -55.236 Base-Backbone interact. energy: -0.260 local terms energy: -66.663285 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -14.784 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -238.393842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.393842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.514970 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -70.299 Base-Backbone interact. energy: -0.010 local terms energy: -74.102706 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -243.690426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.690426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.769541 (E_RNA) where: Base-Base interactions energy: -166.841 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.111 local terms energy: -76.818048 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -237.671756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.671756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997875 (E_RNA) where: Base-Base interactions energy: -166.165 where: short stacking energy: -64.491 Base-Backbone interact. energy: -0.013 local terms energy: -71.819471 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -241.406703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.406703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.631608 (E_RNA) where: Base-Base interactions energy: -169.145 where: short stacking energy: -67.709 Base-Backbone interact. energy: 0.187 local terms energy: -72.673882 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -224.573774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.573774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275809 (E_RNA) where: Base-Base interactions energy: -159.109 where: short stacking energy: -57.021 Base-Backbone interact. energy: 0.340 local terms energy: -66.506875 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -232.644583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.843244 (E_RNA) where: Base-Base interactions energy: -165.068 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.062 local terms energy: -67.713232 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -11.489 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -228.817489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.817489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837390 (E_RNA) where: Base-Base interactions energy: -165.121 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.051 local terms energy: -63.665275 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -213.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.144020 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.029 local terms energy: -60.573324 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -18.219 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -201.471949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.471949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.885011 (E_RNA) where: Base-Base interactions energy: -135.062 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.017 local terms energy: -66.806632 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -198.666833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.666833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.802332 (E_RNA) where: Base-Base interactions energy: -133.848 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.451 local terms energy: -64.503536 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -244.473258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.473258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.676646 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.676 local terms energy: -85.070462 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -241.124138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.124138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.541671 (E_RNA) where: Base-Base interactions energy: -167.710 where: short stacking energy: -71.710 Base-Backbone interact. energy: -0.021 local terms energy: -73.810692 where: bonds (distance) C4'-P energy: -8.286 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -234.221361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.221361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.294605 (E_RNA) where: Base-Base interactions energy: -163.383 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.005 local terms energy: -70.906381 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -229.518111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.518111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.759851 (E_RNA) where: Base-Base interactions energy: -151.005 where: short stacking energy: -56.032 Base-Backbone interact. energy: -0.003 local terms energy: -78.752069 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -226.580066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.580066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.816517 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.084 local terms energy: -64.627597 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -228.249015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.249015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.284766 (E_RNA) where: Base-Base interactions energy: -157.866 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.155 local terms energy: -70.263854 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -223.880755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.880755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.969682 (E_RNA) where: Base-Base interactions energy: -153.413 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.104 local terms energy: -70.452736 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -211.901514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.901514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.064308 (E_RNA) where: Base-Base interactions energy: -145.179 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.089 local terms energy: -66.796564 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -215.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.973685 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -59.204 Base-Backbone interact. energy: -0.148 local terms energy: -68.755970 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -211.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.822838 (E_RNA) where: Base-Base interactions energy: -145.058 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.096 local terms energy: -66.668023 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -247.816460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.816460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.309935 (E_RNA) where: Base-Base interactions energy: -178.856 where: short stacking energy: -64.473 Base-Backbone interact. energy: -0.002 local terms energy: -69.452311 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -250.519970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.519970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.629137 (E_RNA) where: Base-Base interactions energy: -169.544 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.134 local terms energy: -80.951787 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -234.371370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.371370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.496905 (E_RNA) where: Base-Base interactions energy: -159.402 where: short stacking energy: -65.695 Base-Backbone interact. energy: -0.052 local terms energy: -75.043311 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -241.344977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.350838 (E_RNA) where: Base-Base interactions energy: -162.669 where: short stacking energy: -65.705 Base-Backbone interact. energy: -0.101 local terms energy: -78.581373 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -230.483578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.498822 (E_RNA) where: Base-Base interactions energy: -156.475 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.172 local terms energy: -73.851943 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -227.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.526914 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.341 local terms energy: -74.461276 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -220.685102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.685102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.705491 (E_RNA) where: Base-Base interactions energy: -154.688 where: short stacking energy: -62.694 Base-Backbone interact. energy: -0.064 local terms energy: -65.953452 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -226.304008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.304008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.502815 (E_RNA) where: Base-Base interactions energy: -166.971 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.094 local terms energy: -59.437722 where: bonds (distance) C4'-P energy: -6.924 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -211.840625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.840625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014303 (E_RNA) where: Base-Base interactions energy: -144.771 where: short stacking energy: -60.476 Base-Backbone interact. energy: -0.700 local terms energy: -66.542456 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -212.263541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.263541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.193057 (E_RNA) where: Base-Base interactions energy: -150.212 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.251 local terms energy: -62.729955 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -10.411 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.930 (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: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -251.064267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.064267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.174667 (E_RNA) where: Base-Base interactions energy: -174.213 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.140 local terms energy: -76.821628 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -249.933422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.933422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.933422 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -65.470 Base-Backbone interact. energy: 0.923 local terms energy: -75.726480 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -234.305086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.305086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305086 (E_RNA) where: Base-Base interactions energy: -160.382 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.030 local terms energy: -73.893539 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -234.365698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.365698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.544696 (E_RNA) where: Base-Base interactions energy: -163.233 where: short stacking energy: -69.421 Base-Backbone interact. energy: -0.211 local terms energy: -71.100620 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -234.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.798155 (E_RNA) where: Base-Base interactions energy: -161.411 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.027 local terms energy: -73.360951 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -224.180953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.236259 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -67.091 Base-Backbone interact. energy: -0.086 local terms energy: -73.714372 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -218.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.233103 (E_RNA) where: Base-Base interactions energy: -159.516 where: short stacking energy: -57.825 Base-Backbone interact. energy: 0.091 local terms energy: -58.807344 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -217.531883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.531883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.767257 (E_RNA) where: Base-Base interactions energy: -151.965 where: short stacking energy: -61.201 Base-Backbone interact. energy: -0.016 local terms energy: -65.786355 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -210.955662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.955662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.326350 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.122 local terms energy: -64.462871 where: bonds (distance) C4'-P energy: -11.134 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -218.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.727382 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.015 local terms energy: -71.154787 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -244.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.948703 (E_RNA) where: Base-Base interactions energy: -165.610 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.001 local terms energy: -79.337614 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -239.747960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.747960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.887900 (E_RNA) where: Base-Base interactions energy: -163.301 where: short stacking energy: -66.150 Base-Backbone interact. energy: 0.252 local terms energy: -76.839343 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -239.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788473 (E_RNA) where: Base-Base interactions energy: -162.509 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.002 local terms energy: -77.277221 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -236.600570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.600570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.682007 (E_RNA) where: Base-Base interactions energy: -160.130 where: short stacking energy: -64.520 Base-Backbone interact. energy: -0.004 local terms energy: -76.548098 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -13.205 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -229.767450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.767450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.016941 (E_RNA) where: Base-Base interactions energy: -157.606 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.094 local terms energy: -72.316580 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -227.507620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.507620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.582391 (E_RNA) where: Base-Base interactions energy: -161.294 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.004 local terms energy: -66.283869 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -223.499552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.536620 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -66.204 Base-Backbone interact. energy: -0.130 local terms energy: -66.742058 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -223.821067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.821067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.216562 (E_RNA) where: Base-Base interactions energy: -164.260 where: short stacking energy: -60.130 Base-Backbone interact. energy: 1.411 local terms energy: -61.366821 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -12.911 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -228.181485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.181485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.311785 (E_RNA) where: Base-Base interactions energy: -161.145 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.150 local terms energy: -67.017268 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -215.574241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.574241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.715472 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.004 local terms energy: -64.145586 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -242.758390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.758390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.086146 (E_RNA) where: Base-Base interactions energy: -171.230 where: short stacking energy: -70.080 Base-Backbone interact. energy: -0.280 local terms energy: -71.576556 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -247.868780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.868780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.058801 (E_RNA) where: Base-Base interactions energy: -173.252 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.597 local terms energy: -74.209964 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -248.370915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.370915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.521885 (E_RNA) where: Base-Base interactions energy: -165.726 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.086 local terms energy: -82.709979 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -234.312995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.312995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.318129 (E_RNA) where: Base-Base interactions energy: -169.725 where: short stacking energy: -73.387 Base-Backbone interact. energy: -0.059 local terms energy: -64.533497 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -9.922 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -224.128016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.128016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.245491 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -60.430 Base-Backbone interact. energy: -0.059 local terms energy: -71.646620 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -223.811588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.811588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.865577 (E_RNA) where: Base-Base interactions energy: -155.909 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.011 local terms energy: -67.946180 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -221.193341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.193341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.348673 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -60.463 Base-Backbone interact. energy: -0.266 local terms energy: -65.577155 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -212.081201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.081201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164782 (E_RNA) where: Base-Base interactions energy: -145.263 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.066 local terms energy: -66.836230 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -220.395486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.395486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.683572 (E_RNA) where: Base-Base interactions energy: -146.133 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.005 local terms energy: -74.545113 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -222.153445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.153445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.937383 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -59.280 Base-Backbone interact. energy: -0.030 local terms energy: -68.867151 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -247.925222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.925222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.299343 (E_RNA) where: Base-Base interactions energy: -164.413 where: short stacking energy: -68.710 Base-Backbone interact. energy: -0.494 local terms energy: -83.393293 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -249.215303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280960 (E_RNA) where: Base-Base interactions energy: -172.129 where: short stacking energy: -67.370 Base-Backbone interact. energy: -0.118 local terms energy: -77.033868 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -240.365360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.365360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.626243 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.045 local terms energy: -70.757116 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -230.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.418547 (E_RNA) where: Base-Base interactions energy: -157.077 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.107 local terms energy: -73.234654 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -235.142824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.142824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.340071 (E_RNA) where: Base-Base interactions energy: -159.280 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.009 local terms energy: -76.050964 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -231.844659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.844659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.973177 (E_RNA) where: Base-Base interactions energy: -161.856 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.515 local terms energy: -69.602068 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -220.612588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.612588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.013860 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -62.563 Base-Backbone interact. energy: -1.121 local terms energy: -63.812541 where: bonds (distance) C4'-P energy: -7.376 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -216.098271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.098271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.199080 (E_RNA) where: Base-Base interactions energy: -146.361 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.024 local terms energy: -69.814685 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -9.790 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -217.810734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.810734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.920810 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.011 local terms energy: -72.522446 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -19.278 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -206.228092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.228092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.205415 (E_RNA) where: Base-Base interactions energy: -139.969 where: short stacking energy: -54.563 Base-Backbone interact. energy: -0.597 local terms energy: -66.639121 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -246.036851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.036851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.037477 (E_RNA) where: Base-Base interactions energy: -167.304 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.207 local terms energy: -78.526596 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -240.579858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.579858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.734141 (E_RNA) where: Base-Base interactions energy: -166.350 where: short stacking energy: -67.800 Base-Backbone interact. energy: -0.003 local terms energy: -74.380930 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -12.576 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -245.026340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133277 (E_RNA) where: Base-Base interactions energy: -174.592 where: short stacking energy: -65.897 Base-Backbone interact. energy: -0.328 local terms energy: -70.213756 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.010 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -238.538642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.538642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.769694 (E_RNA) where: Base-Base interactions energy: -175.291 where: short stacking energy: -65.782 Base-Backbone interact. energy: -0.058 local terms energy: -63.419779 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -233.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.601975 (E_RNA) where: Base-Base interactions energy: -164.899 where: short stacking energy: -58.014 Base-Backbone interact. energy: 0.197 local terms energy: -69.900017 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -232.917781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.917781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.479700 (E_RNA) where: Base-Base interactions energy: -167.561 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.011 local terms energy: -65.907716 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -221.942279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.942279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.537702 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.001 local terms energy: -71.739572 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -207.393708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.393708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456616 (E_RNA) where: Base-Base interactions energy: -141.642 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.020 local terms energy: -65.795024 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -212.113150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433852 (E_RNA) where: Base-Base interactions energy: -140.290 where: short stacking energy: -58.548 Base-Backbone interact. energy: -0.248 local terms energy: -71.895758 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -214.378699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.378699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.539254 (E_RNA) where: Base-Base interactions energy: -145.670 where: short stacking energy: -53.966 Base-Backbone interact. energy: -0.060 local terms energy: -68.809657 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -254.165683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.165683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.773093 (E_RNA) where: Base-Base interactions energy: -181.224 where: short stacking energy: -70.061 Base-Backbone interact. energy: 1.046 local terms energy: -74.594516 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -240.044383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.044383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.226137 (E_RNA) where: Base-Base interactions energy: -167.887 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.139 local terms energy: -72.200602 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -233.395479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.395479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.402116 (E_RNA) where: Base-Base interactions energy: -163.036 where: short stacking energy: -60.118 Base-Backbone interact. energy: -0.197 local terms energy: -70.169019 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -14.743 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -239.310228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.310228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.373450 (E_RNA) where: Base-Base interactions energy: -166.981 where: short stacking energy: -72.469 Base-Backbone interact. energy: -0.001 local terms energy: -72.391730 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -234.851259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.851259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.979694 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.121 local terms energy: -72.767054 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -228.324502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.324502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.407861 (E_RNA) where: Base-Base interactions energy: -163.859 where: short stacking energy: -65.533 Base-Backbone interact. energy: -0.118 local terms energy: -64.431477 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -225.446922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.446922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.693600 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -60.869 Base-Backbone interact. energy: -0.172 local terms energy: -74.886081 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -216.363217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.363217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.685701 (E_RNA) where: Base-Base interactions energy: -154.292 where: short stacking energy: -58.810 Base-Backbone interact. energy: -0.207 local terms energy: -62.186671 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -11.092 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -229.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.227494 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.027 local terms energy: -61.301946 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -216.291151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.495515 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -57.920 Base-Backbone interact. energy: -0.475 local terms energy: -60.156405 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -10.437 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -244.796592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.796592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998425 (E_RNA) where: Base-Base interactions energy: -171.764 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.029 local terms energy: -73.205375 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -243.348265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.348265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.625808 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.160 local terms energy: -79.066288 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -237.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.407223 (E_RNA) where: Base-Base interactions energy: -157.767 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.001 local terms energy: -79.638873 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -227.015582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.015582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.091956 (E_RNA) where: Base-Base interactions energy: -148.946 where: short stacking energy: -59.907 Base-Backbone interact. energy: 0.279 local terms energy: -78.425267 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -230.657134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.274672 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.130 local terms energy: -69.322982 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -15.609 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -223.686956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.019398 (E_RNA) where: Base-Base interactions energy: -158.923 where: short stacking energy: -67.228 Base-Backbone interact. energy: -0.099 local terms energy: -64.998015 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -9.107 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -225.182441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.301635 (E_RNA) where: Base-Base interactions energy: -157.678 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.013 local terms energy: -67.611410 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -217.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.947996 (E_RNA) where: Base-Base interactions energy: -139.033 where: short stacking energy: -55.799 Base-Backbone interact. energy: -1.061 local terms energy: -77.854083 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -223.178231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318652 (E_RNA) where: Base-Base interactions energy: -153.493 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.070 local terms energy: -69.755997 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -187.267298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.267298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.446619 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -53.469 Base-Backbone interact. energy: -0.707 local terms energy: -46.747280 where: bonds (distance) C4'-P energy: -1.218 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -238.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.595097 (E_RNA) where: Base-Base interactions energy: -163.433 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.002 local terms energy: -75.160250 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -241.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.557267 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.148 local terms energy: -72.804332 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -238.597423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.597423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.664239 (E_RNA) where: Base-Base interactions energy: -156.758 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.111 local terms energy: -81.795750 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -244.161474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.161474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.560171 (E_RNA) where: Base-Base interactions energy: -168.079 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.005 local terms energy: -76.476206 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -228.602551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.602551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.861192 (E_RNA) where: Base-Base interactions energy: -156.291 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.070 local terms energy: -72.500829 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -227.603075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.603075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.822761 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -60.759 Base-Backbone interact. energy: -0.120 local terms energy: -68.547241 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -221.671145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.671145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.691811 (E_RNA) where: Base-Base interactions energy: -150.312 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.084 local terms energy: -71.295822 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -215.214399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.214399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.385218 (E_RNA) where: Base-Base interactions energy: -150.375 where: short stacking energy: -60.586 Base-Backbone interact. energy: 1.238 local terms energy: -66.248167 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -7.283 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -219.766211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.766211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.944426 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -63.130 Base-Backbone interact. energy: 0.162 local terms energy: -68.125151 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -191.415587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.415587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.712201 (E_RNA) where: Base-Base interactions energy: -134.205 where: short stacking energy: -53.423 Base-Backbone interact. energy: -0.003 local terms energy: -58.503658 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -244.895171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.895171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.933105 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -65.929 Base-Backbone interact. energy: -0.124 local terms energy: -68.674740 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -241.578107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.578107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.860468 (E_RNA) where: Base-Base interactions energy: -167.800 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.091 local terms energy: -73.969737 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -21.244 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -238.902567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.902567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.495061 (E_RNA) where: Base-Base interactions energy: -167.414 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.041 local terms energy: -72.039958 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -235.700515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.700515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.908748 (E_RNA) where: Base-Base interactions energy: -165.438 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.020 local terms energy: -70.450814 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -234.874445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.120525 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -61.880 Base-Backbone interact. energy: -0.346 local terms energy: -80.072449 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -230.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.426041 (E_RNA) where: Base-Base interactions energy: -158.686 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.101 local terms energy: -71.639142 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -11.914 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -232.137275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.382353 (E_RNA) where: Base-Base interactions energy: -160.595 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.003 local terms energy: -71.784429 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -18.535 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -221.216620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.426299 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.184 local terms energy: -64.539365 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -16.631 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -214.172285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.423196 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -53.963 Base-Backbone interact. energy: -0.046 local terms energy: -73.971294 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -199.299536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.206601 (E_RNA) where: Base-Base interactions energy: -139.884 where: short stacking energy: -51.936 Base-Backbone interact. energy: -0.059 local terms energy: -60.263427 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -243.595067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.595067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.626759 (E_RNA) where: Base-Base interactions energy: -171.796 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.001 local terms energy: -71.830005 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -240.694410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.694410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.759634 (E_RNA) where: Base-Base interactions energy: -167.859 where: short stacking energy: -68.301 Base-Backbone interact. energy: -0.110 local terms energy: -72.790751 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -238.205179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.205179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.389334 (E_RNA) where: Base-Base interactions energy: -165.972 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.115 local terms energy: -72.302219 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -237.586859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.586859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.658900 (E_RNA) where: Base-Base interactions energy: -160.621 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.049 local terms energy: -76.988394 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -231.070633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.070633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090718 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.004 local terms energy: -63.847173 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -228.640889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.640889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.786694 (E_RNA) where: Base-Base interactions energy: -164.898 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.218 local terms energy: -63.670379 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -4.162 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -222.172164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.172164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.200752 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.311 local terms energy: -69.620847 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -218.540060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.540060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.735371 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -57.871 Base-Backbone interact. energy: -0.002 local terms energy: -71.332938 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -217.995301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.995301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.105493 (E_RNA) where: Base-Base interactions energy: -145.690 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.278 local terms energy: -72.137419 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -217.550547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665710 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.023 local terms energy: -64.959565 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -243.914408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.914408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081112 (E_RNA) where: Base-Base interactions energy: -165.681 where: short stacking energy: -73.223 Base-Backbone interact. energy: -0.043 local terms energy: -78.356708 where: bonds (distance) C4'-P energy: -9.445 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -239.665473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.665473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.666462 (E_RNA) where: Base-Base interactions energy: -164.687 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.455 local terms energy: -74.524425 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -235.387764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.387764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.597934 (E_RNA) where: Base-Base interactions energy: -164.455 where: short stacking energy: -63.553 Base-Backbone interact. energy: -0.076 local terms energy: -71.066475 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -15.216 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -237.941084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.941084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.239322 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.004 local terms energy: -76.183590 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -233.530812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.530812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.565534 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.019 local terms energy: -77.374930 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -228.124445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.124445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.502816 (E_RNA) where: Base-Base interactions energy: -158.709 where: short stacking energy: -59.695 Base-Backbone interact. energy: -0.197 local terms energy: -69.597076 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -221.552187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.000104 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.006 local terms energy: -66.774660 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -216.540664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.540664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.684284 (E_RNA) where: Base-Base interactions energy: -151.579 where: short stacking energy: -59.232 Base-Backbone interact. energy: -0.023 local terms energy: -65.082334 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -209.412514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.412514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.486012 (E_RNA) where: Base-Base interactions energy: -145.450 where: short stacking energy: -56.810 Base-Backbone interact. energy: -0.045 local terms energy: -63.990946 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -207.111168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.111168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.472800 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -54.472 Base-Backbone interact. energy: -0.078 local terms energy: -64.286813 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -242.118267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.118267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.145289 (E_RNA) where: Base-Base interactions energy: -163.310 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.334 local terms energy: -78.501459 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -244.667285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.667285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.774479 (E_RNA) where: Base-Base interactions energy: -160.781 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.107 local terms energy: -83.886320 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -246.470434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.490217 (E_RNA) where: Base-Base interactions energy: -179.167 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.068 local terms energy: -67.255199 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -238.247357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.247357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.870342 (E_RNA) where: Base-Base interactions energy: -162.015 where: short stacking energy: -58.084 Base-Backbone interact. energy: -0.185 local terms energy: -76.670436 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -227.768742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.612228 (E_RNA) where: Base-Base interactions energy: -160.266 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.602 local terms energy: -67.743686 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.345 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -224.768155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.768155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.850282 (E_RNA) where: Base-Base interactions energy: -152.773 where: short stacking energy: -64.836 Base-Backbone interact. energy: -0.036 local terms energy: -72.041636 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -219.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.337118 (E_RNA) where: Base-Base interactions energy: -148.608 where: short stacking energy: -59.210 Base-Backbone interact. energy: -0.319 local terms energy: -70.410435 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -226.356948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.356948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.381463 (E_RNA) where: Base-Base interactions energy: -156.987 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.038 local terms energy: -69.357143 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -17.014 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -214.932243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.932243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012630 (E_RNA) where: Base-Base interactions energy: -159.711 where: short stacking energy: -64.988 Base-Backbone interact. energy: -0.532 local terms energy: -54.769687 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -205.575206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.575206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.696411 (E_RNA) where: Base-Base interactions energy: -136.331 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.073 local terms energy: -69.292061 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -14.260 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -248.022852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.022852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.166658 (E_RNA) where: Base-Base interactions energy: -174.346 where: short stacking energy: -66.223 Base-Backbone interact. energy: -0.083 local terms energy: -73.737863 where: bonds (distance) C4'-P energy: -10.668 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -244.684238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.684238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.719215 (E_RNA) where: Base-Base interactions energy: -164.922 where: short stacking energy: -71.462 Base-Backbone interact. energy: -0.004 local terms energy: -79.793379 where: bonds (distance) C4'-P energy: -11.453 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -21.245 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -242.488298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637436 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -68.336 Base-Backbone interact. energy: -0.337 local terms energy: -63.604971 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -231.155463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.155463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.419228 (E_RNA) where: Base-Base interactions energy: -159.167 where: short stacking energy: -59.663 Base-Backbone interact. energy: -0.152 local terms energy: -72.100021 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -234.926984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.926984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097254 (E_RNA) where: Base-Base interactions energy: -164.636 where: short stacking energy: -64.010 Base-Backbone interact. energy: 0.011 local terms energy: -70.471805 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -230.324803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.324803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.324803 (E_RNA) where: Base-Base interactions energy: -161.446 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.044 local terms energy: -68.834154 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -224.667920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.667920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.727459 (E_RNA) where: Base-Base interactions energy: -158.568 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.093 local terms energy: -66.065952 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -219.188723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.188723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.592708 (E_RNA) where: Base-Base interactions energy: -142.180 where: short stacking energy: -60.895 Base-Backbone interact. energy: -0.042 local terms energy: -77.370349 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -212.540527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.540527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.982381 (E_RNA) where: Base-Base interactions energy: -156.603 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.063 local terms energy: -56.315951 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -1.789 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -206.723715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.723715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.727575 (E_RNA) where: Base-Base interactions energy: -147.449 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.288 local terms energy: -58.990632 where: bonds (distance) C4'-P energy: -9.019 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -4.921 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -253.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.440374 (E_RNA) where: Base-Base interactions energy: -177.818 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.085 local terms energy: -75.537329 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -246.023897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.023897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.046874 (E_RNA) where: Base-Base interactions energy: -174.556 where: short stacking energy: -63.773 Base-Backbone interact. energy: -0.015 local terms energy: -71.475879 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -237.945664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.945664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.132131 (E_RNA) where: Base-Base interactions energy: -158.752 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.117 local terms energy: -79.263328 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -229.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.724526 (E_RNA) where: Base-Base interactions energy: -165.858 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.066 local terms energy: -63.800126 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -233.768194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.768194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.117688 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.003 local terms energy: -76.618205 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -225.849980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.849980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.972199 (E_RNA) where: Base-Base interactions energy: -153.568 where: short stacking energy: -59.155 Base-Backbone interact. energy: -0.253 local terms energy: -72.151107 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.724 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -225.245072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.245072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733336 (E_RNA) where: Base-Base interactions energy: -155.573 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.014 local terms energy: -70.146344 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -222.603828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.603828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.671426 (E_RNA) where: Base-Base interactions energy: -158.192 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.041 local terms energy: -64.438020 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -219.617669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.617669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.697722 (E_RNA) where: Base-Base interactions energy: -160.347 where: short stacking energy: -66.133 Base-Backbone interact. energy: -0.020 local terms energy: -59.330344 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -209.826808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.826808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.871651 (E_RNA) where: Base-Base interactions energy: -142.697 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.713 local terms energy: -66.461359 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -245.544973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.544973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.575813 (E_RNA) where: Base-Base interactions energy: -173.647 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.026 local terms energy: -71.902725 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -247.265386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.265386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.384246 (E_RNA) where: Base-Base interactions energy: -169.478 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.140 local terms energy: -77.766563 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -245.826492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.030111 (E_RNA) where: Base-Base interactions energy: -164.121 where: short stacking energy: -74.098 Base-Backbone interact. energy: -0.009 local terms energy: -81.900546 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -23.022 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -232.874638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.874638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.413276 (E_RNA) where: Base-Base interactions energy: -156.489 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.040 local terms energy: -76.884508 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -228.721726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.721726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.773115 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.232 local terms energy: -77.646767 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -223.419641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.468135 (E_RNA) where: Base-Base interactions energy: -154.404 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.097 local terms energy: -68.966638 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.600 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -229.473835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.473835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.639341 (E_RNA) where: Base-Base interactions energy: -160.389 where: short stacking energy: -60.469 Base-Backbone interact. energy: -0.265 local terms energy: -68.986021 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -222.061250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.061250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.237358 (E_RNA) where: Base-Base interactions energy: -152.054 where: short stacking energy: -58.223 Base-Backbone interact. energy: -0.004 local terms energy: -70.179459 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -219.286455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.286455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.429230 (E_RNA) where: Base-Base interactions energy: -153.071 where: short stacking energy: -58.784 Base-Backbone interact. energy: 0.065 local terms energy: -66.423246 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -211.849079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.849079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.205889 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -59.328 Base-Backbone interact. energy: -0.083 local terms energy: -63.509203 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -250.240030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.240030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.277232 (E_RNA) where: Base-Base interactions energy: -171.707 where: short stacking energy: -63.283 Base-Backbone interact. energy: 0.143 local terms energy: -78.712728 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -249.306843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.306843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.488165 (E_RNA) where: Base-Base interactions energy: -169.914 where: short stacking energy: -62.944 Base-Backbone interact. energy: -0.058 local terms energy: -79.515646 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -239.513718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.513718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634367 (E_RNA) where: Base-Base interactions energy: -174.751 where: short stacking energy: -66.115 Base-Backbone interact. energy: -0.050 local terms energy: -64.833641 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -10.335 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -230.904846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.904846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.958756 (E_RNA) where: Base-Base interactions energy: -160.683 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.447 local terms energy: -69.829270 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -237.718788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.718788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.756693 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.008 local terms energy: -65.739228 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -227.418625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.418625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.463613 (E_RNA) where: Base-Base interactions energy: -151.785 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.022 local terms energy: -75.656810 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -222.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.358626 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -54.250 Base-Backbone interact. energy: -0.000 local terms energy: -67.726889 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -221.963301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.032934 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.011 local terms energy: -67.603932 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -8.158 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -209.421056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.421056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.576756 (E_RNA) where: Base-Base interactions energy: -145.499 where: short stacking energy: -62.428 Base-Backbone interact. energy: -0.053 local terms energy: -64.024380 where: bonds (distance) C4'-P energy: -9.240 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -206.121502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.121502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.247265 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.051 local terms energy: -62.584124 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -250.158486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.158486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.859377 (E_RNA) where: Base-Base interactions energy: -173.492 where: short stacking energy: -70.177 Base-Backbone interact. energy: -0.031 local terms energy: -77.335694 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -244.711024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.711024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.121906 (E_RNA) where: Base-Base interactions energy: -170.675 where: short stacking energy: -61.856 Base-Backbone interact. energy: -0.084 local terms energy: -74.362484 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -14.899 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -236.080289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.080289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.224708 (E_RNA) where: Base-Base interactions energy: -166.769 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.043 local terms energy: -69.412648 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -234.112113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.112113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223429 (E_RNA) where: Base-Base interactions energy: -159.839 where: short stacking energy: -64.898 Base-Backbone interact. energy: -0.185 local terms energy: -74.199897 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -237.709340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.709340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.269269 (E_RNA) where: Base-Base interactions energy: -168.789 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.945 local terms energy: -68.534582 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -231.413751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.413751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.449020 (E_RNA) where: Base-Base interactions energy: -161.865 where: short stacking energy: -67.604 Base-Backbone interact. energy: -0.001 local terms energy: -69.583159 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -221.800988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.886039 (E_RNA) where: Base-Base interactions energy: -156.560 where: short stacking energy: -64.881 Base-Backbone interact. energy: -0.007 local terms energy: -65.319406 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -21.789 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -220.798397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.798397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.045734 (E_RNA) where: Base-Base interactions energy: -157.257 where: short stacking energy: -61.148 Base-Backbone interact. energy: -0.082 local terms energy: -63.706267 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -7.571 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -219.943241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.943241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.477544 (E_RNA) where: Base-Base interactions energy: -152.892 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.382 local terms energy: -67.204443 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -213.220356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.220356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.365674 (E_RNA) where: Base-Base interactions energy: -141.626 where: short stacking energy: -59.669 Base-Backbone interact. energy: -0.003 local terms energy: -71.736851 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -246.561533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.561533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600292 (E_RNA) where: Base-Base interactions energy: -166.543 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.186 local terms energy: -79.871459 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -21.699 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -249.957743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.957743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.297491 (E_RNA) where: Base-Base interactions energy: -178.780 where: short stacking energy: -68.906 Base-Backbone interact. energy: 0.645 local terms energy: -72.162581 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -239.865637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.865637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.095162 (E_RNA) where: Base-Base interactions energy: -164.738 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.046 local terms energy: -75.311676 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -238.785522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.785522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.133083 (E_RNA) where: Base-Base interactions energy: -165.123 where: short stacking energy: -71.814 Base-Backbone interact. energy: -0.021 local terms energy: -73.989404 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -235.591405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.591405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.786450 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -68.176 Base-Backbone interact. energy: 1.019 local terms energy: -73.880069 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -231.763473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372151 (E_RNA) where: Base-Base interactions energy: -158.158 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.019 local terms energy: -74.194909 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -19.527 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -225.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.335513 (E_RNA) where: Base-Base interactions energy: -158.528 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.637 local terms energy: -66.170338 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -13.029 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -222.473316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.517028 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -63.428 Base-Backbone interact. energy: 0.247 local terms energy: -60.458260 where: bonds (distance) C4'-P energy: -5.435 bonds (distance) P-C4' energy: -10.268 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -214.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.006776 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.280 local terms energy: -71.164796 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -212.193498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.233806 (E_RNA) where: Base-Base interactions energy: -149.408 where: short stacking energy: -56.617 Base-Backbone interact. energy: -0.325 local terms energy: -62.500566 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -253.246881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.246881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851968 (E_RNA) where: Base-Base interactions energy: -175.243 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.015 local terms energy: -78.593774 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -244.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.730337 (E_RNA) where: Base-Base interactions energy: -168.788 where: short stacking energy: -69.393 Base-Backbone interact. energy: -0.094 local terms energy: -75.848692 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -244.096054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.096054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.107245 (E_RNA) where: Base-Base interactions energy: -168.778 where: short stacking energy: -60.003 Base-Backbone interact. energy: -0.817 local terms energy: -74.511651 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -240.398863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.398863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.415872 (E_RNA) where: Base-Base interactions energy: -158.791 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.007 local terms energy: -81.617320 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -227.197730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.197730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.377058 (E_RNA) where: Base-Base interactions energy: -152.806 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.005 local terms energy: -74.565606 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -229.645048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.656904 (E_RNA) where: Base-Base interactions energy: -157.385 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.001 local terms energy: -72.270171 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -20.103 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -228.866745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.866745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.069980 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -58.909 Base-Backbone interact. energy: 0.333 local terms energy: -63.199176 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -215.342956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.110573 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -61.319 Base-Backbone interact. energy: -0.168 local terms energy: -59.876233 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -214.847231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.847231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263396 (E_RNA) where: Base-Base interactions energy: -159.035 where: short stacking energy: -57.763 Base-Backbone interact. energy: -0.151 local terms energy: -56.077222 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -202.144316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.144316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.314590 (E_RNA) where: Base-Base interactions energy: -130.492 where: short stacking energy: -51.964 Base-Backbone interact. energy: -0.062 local terms energy: -71.760531 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -248.249280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.249280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.264314 (E_RNA) where: Base-Base interactions energy: -174.268 where: short stacking energy: -68.691 Base-Backbone interact. energy: -0.029 local terms energy: -73.967350 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -247.519196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.519196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.620226 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -66.742 Base-Backbone interact. energy: -0.011 local terms energy: -79.744479 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -241.381850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.381850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.525314 (E_RNA) where: Base-Base interactions energy: -169.308 where: short stacking energy: -63.422 Base-Backbone interact. energy: -0.074 local terms energy: -72.143150 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -242.790241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.790241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.828811 (E_RNA) where: Base-Base interactions energy: -166.668 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.158 local terms energy: -76.002925 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -226.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.677879 (E_RNA) where: Base-Base interactions energy: -153.159 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.000 local terms energy: -73.518375 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -227.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.519679 (E_RNA) where: Base-Base interactions energy: -148.119 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.039 local terms energy: -79.361798 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -225.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.582173 (E_RNA) where: Base-Base interactions energy: -147.426 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.106 local terms energy: -78.050188 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -229.084158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.461001 (E_RNA) where: Base-Base interactions energy: -154.955 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.005 local terms energy: -74.500686 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -220.106921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.106921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.197705 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -60.065 Base-Backbone interact. energy: -0.006 local terms energy: -65.656014 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -207.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.428360 (E_RNA) where: Base-Base interactions energy: -150.704 where: short stacking energy: -59.553 Base-Backbone interact. energy: -0.001 local terms energy: -56.723340 where: bonds (distance) C4'-P energy: -7.350 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -247.373404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.373404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.390849 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.083 local terms energy: -70.250361 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -245.394603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.394603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.528030 (E_RNA) where: Base-Base interactions energy: -164.239 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.003 local terms energy: -81.286021 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -22.219 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -232.092748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.092748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733798 (E_RNA) where: Base-Base interactions energy: -155.969 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.112 local terms energy: -76.653115 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -230.585675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.585675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931120 (E_RNA) where: Base-Base interactions energy: -153.885 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.102 local terms energy: -76.944101 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -226.365831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.365831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.554554 (E_RNA) where: Base-Base interactions energy: -160.607 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.170 local terms energy: -65.778093 where: bonds (distance) C4'-P energy: -3.757 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -227.847173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.019292 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -66.215 Base-Backbone interact. energy: 0.094 local terms energy: -71.269963 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -225.961375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.961375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.098338 (E_RNA) where: Base-Base interactions energy: -154.573 where: short stacking energy: -66.519 Base-Backbone interact. energy: -0.008 local terms energy: -71.516753 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -218.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650142 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -60.071 Base-Backbone interact. energy: -0.117 local terms energy: -63.899178 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -222.365381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.365381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.947278 (E_RNA) where: Base-Base interactions energy: -145.358 where: short stacking energy: -63.440 Base-Backbone interact. energy: -0.161 local terms energy: -77.429126 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -202.013084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.433919 (E_RNA) where: Base-Base interactions energy: -142.086 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.061 local terms energy: -60.286883 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -249.648561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.648561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.830107 (E_RNA) where: Base-Base interactions energy: -174.449 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.122 local terms energy: -75.258701 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -238.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.680828 (E_RNA) where: Base-Base interactions energy: -168.482 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.097 local terms energy: -70.102496 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -233.209958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.209958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.354855 (E_RNA) where: Base-Base interactions energy: -160.034 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.252 local terms energy: -73.068939 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -232.920888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.927691 (E_RNA) where: Base-Base interactions energy: -159.146 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.014 local terms energy: -73.767356 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -228.327153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.327153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605152 (E_RNA) where: Base-Base interactions energy: -153.136 where: short stacking energy: -56.106 Base-Backbone interact. energy: -0.271 local terms energy: -75.198510 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -231.376859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.376859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.512091 (E_RNA) where: Base-Base interactions energy: -155.772 where: short stacking energy: -66.480 Base-Backbone interact. energy: -0.015 local terms energy: -75.724560 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -217.931617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.931617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.991512 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.013 local terms energy: -58.912442 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -21.284 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -223.546568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.546568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.741827 (E_RNA) where: Base-Base interactions energy: -159.004 where: short stacking energy: -63.893 Base-Backbone interact. energy: -0.014 local terms energy: -64.724299 where: bonds (distance) C4'-P energy: -8.440 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -194.980529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.980529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.720123 (E_RNA) where: Base-Base interactions energy: -144.443 where: short stacking energy: -46.279 Base-Backbone interact. energy: -0.030 local terms energy: -51.248036 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -1.603 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -195.682611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.682611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896184 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -61.064 Base-Backbone interact. energy: 0.226 local terms energy: -60.052825 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -9.201 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -244.208738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.208738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.260735 (E_RNA) where: Base-Base interactions energy: -167.056 where: short stacking energy: -70.463 Base-Backbone interact. energy: -0.094 local terms energy: -77.111221 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -239.346556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.346556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.530187 (E_RNA) where: Base-Base interactions energy: -168.168 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.003 local terms energy: -71.359620 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -241.514882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.514882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.760362 (E_RNA) where: Base-Base interactions energy: -169.872 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.163 local terms energy: -71.725609 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -236.911852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.911852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.915245 (E_RNA) where: Base-Base interactions energy: -167.296 where: short stacking energy: -62.541 Base-Backbone interact. energy: -0.082 local terms energy: -69.537963 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -233.733866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.051602 (E_RNA) where: Base-Base interactions energy: -171.244 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.018 local terms energy: -62.789595 where: bonds (distance) C4'-P energy: -6.359 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -226.040659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.040659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.447447 (E_RNA) where: Base-Base interactions energy: -159.702 where: short stacking energy: -64.850 Base-Backbone interact. energy: -0.002 local terms energy: -66.742744 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -224.095816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.095816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.214493 (E_RNA) where: Base-Base interactions energy: -153.792 where: short stacking energy: -67.912 Base-Backbone interact. energy: -0.001 local terms energy: -70.421262 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -13.046 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -216.979491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.979491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.460497 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.024 local terms energy: -65.668044 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -14.392 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -205.570099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.570099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.706446 (E_RNA) where: Base-Base interactions energy: -147.114 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.596 local terms energy: -57.996468 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -194.175424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.175424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.375890 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.434 local terms energy: -53.472760 where: bonds (distance) C4'-P energy: -7.665 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -244.811093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.811093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.813393 (E_RNA) where: Base-Base interactions energy: -168.354 where: short stacking energy: -72.654 Base-Backbone interact. energy: -0.172 local terms energy: -76.288029 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -244.210261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.210261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.331567 (E_RNA) where: Base-Base interactions energy: -168.525 where: short stacking energy: -62.480 Base-Backbone interact. energy: -0.197 local terms energy: -75.609376 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -232.725222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.725222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911397 (E_RNA) where: Base-Base interactions energy: -163.505 where: short stacking energy: -71.618 Base-Backbone interact. energy: -0.066 local terms energy: -69.340832 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -241.317780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.317780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.574189 (E_RNA) where: Base-Base interactions energy: -172.626 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.449 local terms energy: -68.499250 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -9.691 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -241.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.591472 (E_RNA) where: Base-Base interactions energy: -169.487 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.113 local terms energy: -71.991841 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -228.464716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.464716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.662433 (E_RNA) where: Base-Base interactions energy: -160.244 where: short stacking energy: -62.945 Base-Backbone interact. energy: 1.239 local terms energy: -69.657522 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -216.814529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.117800 (E_RNA) where: Base-Base interactions energy: -156.329 where: short stacking energy: -60.666 Base-Backbone interact. energy: -0.012 local terms energy: -60.776752 where: bonds (distance) C4'-P energy: -7.279 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -220.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.927153 (E_RNA) where: Base-Base interactions energy: -156.418 where: short stacking energy: -68.119 Base-Backbone interact. energy: 1.761 local terms energy: -66.270693 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -213.579897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.579897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.692634 (E_RNA) where: Base-Base interactions energy: -146.917 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.215 local terms energy: -66.560131 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -206.531972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.531972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.652016 (E_RNA) where: Base-Base interactions energy: -149.493 where: short stacking energy: -60.884 Base-Backbone interact. energy: -0.259 local terms energy: -56.900415 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -240.908552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.943145 (E_RNA) where: Base-Base interactions energy: -164.942 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.239 local terms energy: -75.761760 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -244.728279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.728279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.753709 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.891 local terms energy: -79.653465 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.039 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -236.757174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.757174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824027 (E_RNA) where: Base-Base interactions energy: -163.889 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.167 local terms energy: -72.768007 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -19.546 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -233.746091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.746091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.043624 (E_RNA) where: Base-Base interactions energy: -159.437 where: short stacking energy: -64.351 Base-Backbone interact. energy: -0.010 local terms energy: -74.597036 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -238.041584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.041584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084047 (E_RNA) where: Base-Base interactions energy: -167.629 where: short stacking energy: -73.502 Base-Backbone interact. energy: -0.000 local terms energy: -70.454928 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -230.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.202431 (E_RNA) where: Base-Base interactions energy: -158.865 where: short stacking energy: -59.878 Base-Backbone interact. energy: 0.069 local terms energy: -72.406487 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -225.432551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.571263 (E_RNA) where: Base-Base interactions energy: -157.854 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.721 local terms energy: -66.995902 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -21.306 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -217.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.137471 (E_RNA) where: Base-Base interactions energy: -151.928 where: short stacking energy: -62.961 Base-Backbone interact. energy: -0.964 local terms energy: -65.245255 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -217.288311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.288311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.414170 (E_RNA) where: Base-Base interactions energy: -146.464 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.158 local terms energy: -70.792182 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -207.501937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.501937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621167 (E_RNA) where: Base-Base interactions energy: -148.908 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.041 local terms energy: -58.671873 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -254.190911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.190911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.226942 (E_RNA) where: Base-Base interactions energy: -178.156 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.057 local terms energy: -76.013733 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -251.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.353387 (E_RNA) where: Base-Base interactions energy: -173.466 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.066 local terms energy: -77.821307 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -234.133063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.133063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.211857 (E_RNA) where: Base-Base interactions energy: -159.417 where: short stacking energy: -64.878 Base-Backbone interact. energy: -0.555 local terms energy: -74.240739 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -232.436732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.436732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.976580 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -57.877 Base-Backbone interact. energy: -0.984 local terms energy: -74.877848 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -16.650 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -226.739418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.739418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.836135 (E_RNA) where: Base-Base interactions energy: -167.285 where: short stacking energy: -65.410 Base-Backbone interact. energy: -0.169 local terms energy: -59.381983 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -223.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.344228 (E_RNA) where: Base-Base interactions energy: -152.905 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.007 local terms energy: -71.432327 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -231.928383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.928383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.985615 (E_RNA) where: Base-Base interactions energy: -154.988 where: short stacking energy: -66.346 Base-Backbone interact. energy: -0.007 local terms energy: -76.990949 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -215.379929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.379929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.617715 (E_RNA) where: Base-Base interactions energy: -153.822 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.632 local terms energy: -61.163368 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -7.409 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -229.099910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.099910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.322653 (E_RNA) where: Base-Base interactions energy: -160.976 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.049 local terms energy: -68.297762 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -8.761 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -219.024545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.024545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.024545 (E_RNA) where: Base-Base interactions energy: -149.371 where: short stacking energy: -54.133 Base-Backbone interact. energy: -0.033 local terms energy: -69.620376 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -249.193868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.193868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.433804 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -64.783 Base-Backbone interact. energy: -0.010 local terms energy: -76.097605 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -247.494470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.494470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.834825 (E_RNA) where: Base-Base interactions energy: -171.656 where: short stacking energy: -66.743 Base-Backbone interact. energy: -0.128 local terms energy: -76.050801 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -239.277690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.277690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.634797 (E_RNA) where: Base-Base interactions energy: -162.252 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.122 local terms energy: -77.260999 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -16.421 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -232.350707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.350707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.439782 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -67.226 Base-Backbone interact. energy: -0.631 local terms energy: -73.293169 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -229.198985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.198985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.418101 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -63.109 Base-Backbone interact. energy: -0.014 local terms energy: -72.718023 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -236.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240283 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.048 local terms energy: -75.956748 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -221.533482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.533482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.606007 (E_RNA) where: Base-Base interactions energy: -151.832 where: short stacking energy: -59.632 Base-Backbone interact. energy: -0.003 local terms energy: -69.772005 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -220.384143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.473846 (E_RNA) where: Base-Base interactions energy: -154.864 where: short stacking energy: -63.157 Base-Backbone interact. energy: -0.109 local terms energy: -65.500607 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -214.568437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.568437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.829337 (E_RNA) where: Base-Base interactions energy: -142.999 where: short stacking energy: -60.476 Base-Backbone interact. energy: 0.303 local terms energy: -72.133774 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -209.330204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.330204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.494384 (E_RNA) where: Base-Base interactions energy: -151.139 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.002 local terms energy: -58.352707 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -5.578 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -248.143465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.143465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.210566 (E_RNA) where: Base-Base interactions energy: -172.414 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.167 local terms energy: -75.629459 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -250.168984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.168984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.421733 (E_RNA) where: Base-Base interactions energy: -169.537 where: short stacking energy: -65.655 Base-Backbone interact. energy: -0.041 local terms energy: -80.843031 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -240.824601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.824601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.974050 (E_RNA) where: Base-Base interactions energy: -168.850 where: short stacking energy: -65.084 Base-Backbone interact. energy: -0.056 local terms energy: -72.067443 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -234.444149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.444149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.531081 (E_RNA) where: Base-Base interactions energy: -161.639 where: short stacking energy: -63.487 Base-Backbone interact. energy: -0.050 local terms energy: -72.842701 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -239.224671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.224671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.486134 (E_RNA) where: Base-Base interactions energy: -167.242 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.007 local terms energy: -72.236447 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -230.168532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.168532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.643806 (E_RNA) where: Base-Base interactions energy: -161.239 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.673 local terms energy: -68.731750 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -223.551783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.551783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.607434 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.330 local terms energy: -75.621838 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -217.990326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.990326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.994881 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -56.305 Base-Backbone interact. energy: -0.373 local terms energy: -69.952887 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -217.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786641 (E_RNA) where: Base-Base interactions energy: -154.618 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.002 local terms energy: -63.166938 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -198.510001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.663113 (E_RNA) where: Base-Base interactions energy: -135.611 where: short stacking energy: -48.435 Base-Backbone interact. energy: -0.101 local terms energy: -62.950432 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -1.882 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -248.702003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.702003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.702003 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.175 local terms energy: -75.849498 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -240.462603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.462603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700839 (E_RNA) where: Base-Base interactions energy: -171.457 where: short stacking energy: -64.810 Base-Backbone interact. energy: -0.018 local terms energy: -69.226215 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -20.777 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -235.129998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.803276 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.005 local terms energy: -75.313733 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -239.109715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.109715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.115577 (E_RNA) where: Base-Base interactions energy: -172.811 where: short stacking energy: -66.915 Base-Backbone interact. energy: 0.055 local terms energy: -66.359377 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -230.357520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.357520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.895933 (E_RNA) where: Base-Base interactions energy: -169.074 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.059 local terms energy: -61.762922 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -230.497388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.497388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.514267 (E_RNA) where: Base-Base interactions energy: -154.266 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.007 local terms energy: -76.240952 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -233.377865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432598 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.004 local terms energy: -70.558226 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -219.034945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.034945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.194705 (E_RNA) where: Base-Base interactions energy: -153.407 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.003 local terms energy: -65.783949 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -6.260 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -218.617661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.710067 (E_RNA) where: Base-Base interactions energy: -147.976 where: short stacking energy: -59.082 Base-Backbone interact. energy: -0.002 local terms energy: -70.731498 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -202.493342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.493342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.089252 (E_RNA) where: Base-Base interactions energy: -144.664 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.160 local terms energy: -58.265156 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -248.184195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.184195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.619890 (E_RNA) where: Base-Base interactions energy: -169.574 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.052 local terms energy: -78.994268 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -240.119889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.119889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485167 (E_RNA) where: Base-Base interactions energy: -164.858 where: short stacking energy: -72.725 Base-Backbone interact. energy: -0.097 local terms energy: -75.530637 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -244.055289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.056451 (E_RNA) where: Base-Base interactions energy: -166.247 where: short stacking energy: -72.162 Base-Backbone interact. energy: 0.466 local terms energy: -78.275470 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -234.226441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.226441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.506473 (E_RNA) where: Base-Base interactions energy: -156.199 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.091 local terms energy: -78.216173 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -231.505618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.505618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.845530 (E_RNA) where: Base-Base interactions energy: -159.147 where: short stacking energy: -62.908 Base-Backbone interact. energy: -0.104 local terms energy: -72.594771 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -225.098688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.098688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.134197 (E_RNA) where: Base-Base interactions energy: -159.097 where: short stacking energy: -62.592 Base-Backbone interact. energy: -0.119 local terms energy: -65.918206 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -224.273172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.273172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.558037 (E_RNA) where: Base-Base interactions energy: -154.897 where: short stacking energy: -62.162 Base-Backbone interact. energy: -1.496 local terms energy: -68.165113 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -215.905209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.905209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.252982 (E_RNA) where: Base-Base interactions energy: -150.807 where: short stacking energy: -63.924 Base-Backbone interact. energy: -0.054 local terms energy: -65.391662 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -218.247932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.247932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.663023 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -60.643 Base-Backbone interact. energy: -0.170 local terms energy: -66.542710 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -197.505998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.505998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.768075 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.074 local terms energy: -66.654569 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -16.697 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -244.704662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.740073 (E_RNA) where: Base-Base interactions energy: -168.417 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.088 local terms energy: -76.234472 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -237.187008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.310280 (E_RNA) where: Base-Base interactions energy: -161.966 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.150 local terms energy: -75.194616 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -19.576 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -231.904133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.904133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.320352 (E_RNA) where: Base-Base interactions energy: -153.025 where: short stacking energy: -60.330 Base-Backbone interact. energy: -0.337 local terms energy: -78.958122 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -235.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.508043 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.068 local terms energy: -77.061387 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -21.896 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -229.347278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.464443 (E_RNA) where: Base-Base interactions energy: -153.262 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.026 local terms energy: -76.176466 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -226.579496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.579496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.936267 (E_RNA) where: Base-Base interactions energy: -154.830 where: short stacking energy: -67.726 Base-Backbone interact. energy: -0.001 local terms energy: -72.106174 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -223.606761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.654242 (E_RNA) where: Base-Base interactions energy: -151.559 where: short stacking energy: -61.843 Base-Backbone interact. energy: -0.072 local terms energy: -72.023523 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -218.321690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.321690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.485438 (E_RNA) where: Base-Base interactions energy: -154.284 where: short stacking energy: -60.279 Base-Backbone interact. energy: -0.027 local terms energy: -64.174460 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -208.663233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.663233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.966150 (E_RNA) where: Base-Base interactions energy: -139.342 where: short stacking energy: -55.117 Base-Backbone interact. energy: -0.051 local terms energy: -69.573656 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -212.763788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.763788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.004927 (E_RNA) where: Base-Base interactions energy: -146.476 where: short stacking energy: -58.417 Base-Backbone interact. energy: -0.003 local terms energy: -66.526219 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -248.813778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.813778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.840816 (E_RNA) where: Base-Base interactions energy: -181.186 where: short stacking energy: -71.372 Base-Backbone interact. energy: -0.004 local terms energy: -67.650013 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -248.387372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.387372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.581110 (E_RNA) where: Base-Base interactions energy: -168.331 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.421 local terms energy: -79.829916 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -243.332896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.332896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577286 (E_RNA) where: Base-Base interactions energy: -167.016 where: short stacking energy: -71.685 Base-Backbone interact. energy: -0.133 local terms energy: -76.428098 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -233.290903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.290903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335313 (E_RNA) where: Base-Base interactions energy: -157.602 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.104 local terms energy: -75.629392 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -234.370759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.370759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.430092 (E_RNA) where: Base-Base interactions energy: -158.660 where: short stacking energy: -64.681 Base-Backbone interact. energy: -0.001 local terms energy: -75.768900 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -225.666028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.956631 (E_RNA) where: Base-Base interactions energy: -153.654 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.107 local terms energy: -72.195685 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -224.863904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.863904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.117413 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.007 local terms energy: -69.597568 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -221.800676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.943322 (E_RNA) where: Base-Base interactions energy: -158.434 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.083 local terms energy: -63.426243 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -11.015 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -212.812109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.812109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.020364 (E_RNA) where: Base-Base interactions energy: -157.920 where: short stacking energy: -64.384 Base-Backbone interact. energy: -0.024 local terms energy: -55.076477 where: bonds (distance) C4'-P energy: -8.129 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -185.611862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.611862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.619670 (E_RNA) where: Base-Base interactions energy: -131.672 where: short stacking energy: -49.308 Base-Backbone interact. energy: -0.007 local terms energy: -53.941164 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -10.091 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -242.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774884 (E_RNA) where: Base-Base interactions energy: -173.554 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.020 local terms energy: -69.200980 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -249.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.006496 (E_RNA) where: Base-Base interactions energy: -178.505 where: short stacking energy: -66.538 Base-Backbone interact. energy: -0.475 local terms energy: -71.026700 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -234.529817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.751029 (E_RNA) where: Base-Base interactions energy: -163.128 where: short stacking energy: -64.079 Base-Backbone interact. energy: -0.746 local terms energy: -70.877655 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -227.689105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.752302 (E_RNA) where: Base-Base interactions energy: -155.673 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.099 local terms energy: -71.980544 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -232.943111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.943111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.943111 (E_RNA) where: Base-Base interactions energy: -168.198 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.142 local terms energy: -64.603631 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -7.695 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -232.364718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.364718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.364718 (E_RNA) where: Base-Base interactions energy: -160.872 where: short stacking energy: -64.336 Base-Backbone interact. energy: -0.666 local terms energy: -70.826522 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -218.656537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.656537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807743 (E_RNA) where: Base-Base interactions energy: -159.048 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.079 local terms energy: -59.680761 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -220.471571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.471571 (E_RNA) where: Base-Base interactions energy: -151.700 where: short stacking energy: -57.299 Base-Backbone interact. energy: -0.378 local terms energy: -68.394051 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -219.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.438273 (E_RNA) where: Base-Base interactions energy: -147.850 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.051 local terms energy: -71.537378 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -11.304 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -208.935137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.935137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.206502 (E_RNA) where: Base-Base interactions energy: -144.471 where: short stacking energy: -56.185 Base-Backbone interact. energy: -0.340 local terms energy: -64.395013 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -244.153478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.153478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.157231 (E_RNA) where: Base-Base interactions energy: -173.078 where: short stacking energy: -69.408 Base-Backbone interact. energy: -0.038 local terms energy: -71.041480 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -241.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.789931 (E_RNA) where: Base-Base interactions energy: -165.867 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.099 local terms energy: -75.823579 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -18.169 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -238.139599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.139599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.679266 (E_RNA) where: Base-Base interactions energy: -172.762 where: short stacking energy: -62.136 Base-Backbone interact. energy: 0.058 local terms energy: -65.975294 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -235.521724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.521724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.714577 (E_RNA) where: Base-Base interactions energy: -158.254 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.097 local terms energy: -77.363782 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -211.783543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.783543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.846613 (E_RNA) where: Base-Base interactions energy: -150.760 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.012 local terms energy: -61.074785 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -210.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.661017 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -60.256 Base-Backbone interact. energy: -0.103 local terms energy: -65.910998 where: bonds (distance) C4'-P energy: -10.897 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -226.949073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.139550 (E_RNA) where: Base-Base interactions energy: -162.081 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.028 local terms energy: -65.030574 where: bonds (distance) C4'-P energy: -8.798 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -16.052 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -212.743969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.743969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.235236 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.182 local terms energy: -60.783397 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -215.937173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.002999 (E_RNA) where: Base-Base interactions energy: -154.473 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.823 local terms energy: -60.706796 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -214.059142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.172548 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -60.489 Base-Backbone interact. energy: -0.117 local terms energy: -68.785366 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -247.494174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.494174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619088 (E_RNA) where: Base-Base interactions energy: -171.509 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.106 local terms energy: -76.004852 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -250.530680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.530680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.602204 (E_RNA) where: Base-Base interactions energy: -174.146 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.000 local terms energy: -76.456317 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -19.520 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -242.882787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.882787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281522 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.214 local terms energy: -77.461546 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -232.334215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.334215 (E_RNA) where: Base-Base interactions energy: -164.901 where: short stacking energy: -68.217 Base-Backbone interact. energy: -0.108 local terms energy: -67.324718 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -233.525773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.525773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.849555 (E_RNA) where: Base-Base interactions energy: -163.702 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.048 local terms energy: -70.099683 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -221.687206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.687206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.035055 (E_RNA) where: Base-Base interactions energy: -152.969 where: short stacking energy: -63.681 Base-Backbone interact. energy: -0.347 local terms energy: -68.718852 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -212.489880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.489880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.778806 (E_RNA) where: Base-Base interactions energy: -147.429 where: short stacking energy: -59.013 Base-Backbone interact. energy: 0.056 local terms energy: -65.404927 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -222.390906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.475613 (E_RNA) where: Base-Base interactions energy: -148.629 where: short stacking energy: -59.422 Base-Backbone interact. energy: -0.038 local terms energy: -73.807933 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -218.438980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.438980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680813 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.014 local terms energy: -69.139026 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -211.288378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.429462 (E_RNA) where: Base-Base interactions energy: -144.404 where: short stacking energy: -54.582 Base-Backbone interact. energy: -0.135 local terms energy: -66.890671 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -245.021752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.021752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.427138 (E_RNA) where: Base-Base interactions energy: -166.481 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.001 local terms energy: -78.945223 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -236.161481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.161481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.184933 (E_RNA) where: Base-Base interactions energy: -161.788 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.009 local terms energy: -74.387319 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -240.642743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.642743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.681032 (E_RNA) where: Base-Base interactions energy: -159.874 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.004 local terms energy: -80.802829 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -233.112012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.112012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.162089 (E_RNA) where: Base-Base interactions energy: -158.492 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.012 local terms energy: -74.658141 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -228.201436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.201436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.579586 (E_RNA) where: Base-Base interactions energy: -160.080 where: short stacking energy: -64.384 Base-Backbone interact. energy: -0.088 local terms energy: -68.411482 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -231.259382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.259382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.356784 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.106 local terms energy: -69.903505 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -11.248 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -223.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.649284 (E_RNA) where: Base-Base interactions energy: -156.806 where: short stacking energy: -59.411 Base-Backbone interact. energy: -0.063 local terms energy: -66.780323 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -219.070106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.070106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225488 (E_RNA) where: Base-Base interactions energy: -152.698 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.150 local terms energy: -66.377449 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -216.027462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.027462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.170469 (E_RNA) where: Base-Base interactions energy: -150.873 where: short stacking energy: -65.258 Base-Backbone interact. energy: -0.349 local terms energy: -64.948751 where: bonds (distance) C4'-P energy: -1.715 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -205.423315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.423315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.491782 (E_RNA) where: Base-Base interactions energy: -141.134 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.040 local terms energy: -65.317225 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -250.453019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.453019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553973 (E_RNA) where: Base-Base interactions energy: -169.985 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.093 local terms energy: -80.476100 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -240.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.892442 (E_RNA) where: Base-Base interactions energy: -169.219 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.067 local terms energy: -71.606981 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -4.928 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -246.444721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.444721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.522786 (E_RNA) where: Base-Base interactions energy: -171.644 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.084 local terms energy: -74.793965 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -233.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.118112 (E_RNA) where: Base-Base interactions energy: -169.136 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.171 local terms energy: -63.810392 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -232.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.999400 (E_RNA) where: Base-Base interactions energy: -162.004 where: short stacking energy: -64.395 Base-Backbone interact. energy: -1.873 local terms energy: -69.122237 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -10.300 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -223.874165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.874165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.005769 (E_RNA) where: Base-Base interactions energy: -156.476 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.035 local terms energy: -67.495270 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -216.792891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.792891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.891669 (E_RNA) where: Base-Base interactions energy: -143.054 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.070 local terms energy: -73.766833 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -224.637242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.637242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.389484 (E_RNA) where: Base-Base interactions energy: -153.658 where: short stacking energy: -62.414 Base-Backbone interact. energy: -0.076 local terms energy: -71.655081 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -215.376761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.376761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.581284 (E_RNA) where: Base-Base interactions energy: -156.683 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.104 local terms energy: -58.793568 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -8.827 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -219.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.124491 (E_RNA) where: Base-Base interactions energy: -148.866 where: short stacking energy: -52.204 Base-Backbone interact. energy: -0.040 local terms energy: -70.218165 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -16.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -248.752408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.752408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.045326 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -68.928 Base-Backbone interact. energy: -0.095 local terms energy: -66.842183 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -246.473027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.473027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.539120 (E_RNA) where: Base-Base interactions energy: -179.622 where: short stacking energy: -69.940 Base-Backbone interact. energy: -0.021 local terms energy: -66.895704 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -244.460396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.460396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.460396 (E_RNA) where: Base-Base interactions energy: -170.077 where: short stacking energy: -69.134 Base-Backbone interact. energy: -0.063 local terms energy: -74.320453 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -230.135115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.273895 (E_RNA) where: Base-Base interactions energy: -167.177 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.030 local terms energy: -63.066461 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -236.374993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.457544 (E_RNA) where: Base-Base interactions energy: -161.593 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.117 local terms energy: -74.747688 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -224.878835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.878835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.905303 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -68.895 Base-Backbone interact. energy: -0.009 local terms energy: -71.746322 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -217.576044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.576044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.651474 (E_RNA) where: Base-Base interactions energy: -148.464 where: short stacking energy: -57.756 Base-Backbone interact. energy: -0.003 local terms energy: -69.184323 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -218.575253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.575253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.582950 (E_RNA) where: Base-Base interactions energy: -151.620 where: short stacking energy: -61.181 Base-Backbone interact. energy: -1.231 local terms energy: -65.732002 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -216.590826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.590826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.611535 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.112 local terms energy: -70.885562 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -211.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.134227 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -49.860 Base-Backbone interact. energy: -0.036 local terms energy: -56.150767 where: bonds (distance) C4'-P energy: -4.366 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -245.734176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.734176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.889226 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.171 local terms energy: -82.688710 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -249.248588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.248588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.533096 (E_RNA) where: Base-Base interactions energy: -171.081 where: short stacking energy: -68.925 Base-Backbone interact. energy: -0.098 local terms energy: -78.354420 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -247.355926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.355926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.407529 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -64.817 Base-Backbone interact. energy: -0.143 local terms energy: -75.629391 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -241.232882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.232882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.373559 (E_RNA) where: Base-Base interactions energy: -162.515 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.040 local terms energy: -78.818501 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -233.312419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.312419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.417759 (E_RNA) where: Base-Base interactions energy: -154.581 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.003 local terms energy: -78.833852 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -224.049010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.541125 (E_RNA) where: Base-Base interactions energy: -151.778 where: short stacking energy: -61.288 Base-Backbone interact. energy: -0.443 local terms energy: -72.321062 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -228.140466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.140466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.451323 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.090 local terms energy: -69.859926 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -217.357163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.357163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.454384 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.178 local terms energy: -66.514967 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -219.506390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.506390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.744495 (E_RNA) where: Base-Base interactions energy: -154.018 where: short stacking energy: -61.061 Base-Backbone interact. energy: -0.196 local terms energy: -65.530967 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -192.527360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.527360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.630826 (E_RNA) where: Base-Base interactions energy: -132.640 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.345 local terms energy: -59.645531 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -244.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.827757 (E_RNA) where: Base-Base interactions energy: -172.151 where: short stacking energy: -63.392 Base-Backbone interact. energy: -0.300 local terms energy: -72.376652 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -246.673915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.673915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.960947 (E_RNA) where: Base-Base interactions energy: -169.996 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.055 local terms energy: -76.909409 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -247.266436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.266436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.381191 (E_RNA) where: Base-Base interactions energy: -169.477 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.407 local terms energy: -77.497172 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -236.784708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.784708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906038 (E_RNA) where: Base-Base interactions energy: -169.467 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.049 local terms energy: -67.389357 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -5.185 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -224.619937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.619937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.787268 (E_RNA) where: Base-Base interactions energy: -154.774 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.012 local terms energy: -70.001986 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -226.587450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.587450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.754870 (E_RNA) where: Base-Base interactions energy: -159.753 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.031 local terms energy: -66.971673 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -230.464417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.464417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.984672 (E_RNA) where: Base-Base interactions energy: -157.770 where: short stacking energy: -57.789 Base-Backbone interact. energy: -0.996 local terms energy: -72.218233 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -222.291313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.291313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.376538 (E_RNA) where: Base-Base interactions energy: -159.977 where: short stacking energy: -66.362 Base-Backbone interact. energy: -0.098 local terms energy: -62.301344 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -222.205738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.205738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.424262 (E_RNA) where: Base-Base interactions energy: -154.138 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.093 local terms energy: -68.193799 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -205.681861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.681861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.983367 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.093 local terms energy: -69.530865 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -243.371271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.371271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.447243 (E_RNA) where: Base-Base interactions energy: -171.122 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.104 local terms energy: -72.220493 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -236.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.222081 (E_RNA) where: Base-Base interactions energy: -167.948 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.014 local terms energy: -68.260092 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -241.961437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.961437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.067145 (E_RNA) where: Base-Base interactions energy: -169.543 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.002 local terms energy: -72.521835 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -233.743079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.743079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.100021 (E_RNA) where: Base-Base interactions energy: -170.720 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.030 local terms energy: -63.349527 where: bonds (distance) C4'-P energy: -9.765 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -238.501942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.501942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.721238 (E_RNA) where: Base-Base interactions energy: -165.630 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.085 local terms energy: -73.006639 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -233.623643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.623643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.763772 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.005 local terms energy: -78.232470 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -223.913152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.913152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.946686 (E_RNA) where: Base-Base interactions energy: -157.273 where: short stacking energy: -60.561 Base-Backbone interact. energy: -0.743 local terms energy: -65.931666 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -213.802529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.802529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.944870 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -56.461 Base-Backbone interact. energy: -0.103 local terms energy: -67.743083 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -229.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.366988 (E_RNA) where: Base-Base interactions energy: -156.055 where: short stacking energy: -60.223 Base-Backbone interact. energy: -0.089 local terms energy: -73.222629 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -206.546994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.546994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.652804 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.033 local terms energy: -58.477601 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -11.821 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -246.879304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.879304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.968763 (E_RNA) where: Base-Base interactions energy: -173.426 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.027 local terms energy: -73.515958 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -248.418466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.418466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.438805 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.023 local terms energy: -74.410816 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -244.725527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.889530 (E_RNA) where: Base-Base interactions energy: -164.991 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.092 local terms energy: -79.806626 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -237.855412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.855412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.900295 (E_RNA) where: Base-Base interactions energy: -167.886 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.047 local terms energy: -69.967061 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -234.891016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.979715 (E_RNA) where: Base-Base interactions energy: -162.491 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.001 local terms energy: -72.487285 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -229.111003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.111003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.187451 (E_RNA) where: Base-Base interactions energy: -151.141 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.000 local terms energy: -78.046464 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -22.800 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -234.718334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.718334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.887761 (E_RNA) where: Base-Base interactions energy: -165.665 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.190 local terms energy: -69.032845 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -216.066032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.066032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.320989 (E_RNA) where: Base-Base interactions energy: -153.134 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.265 local terms energy: -62.921884 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -217.519280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.519280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.558877 (E_RNA) where: Base-Base interactions energy: -155.884 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.001 local terms energy: -61.673686 where: bonds (distance) C4'-P energy: -9.899 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -210.696673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.696673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.146908 (E_RNA) where: Base-Base interactions energy: -143.814 where: short stacking energy: -58.351 Base-Backbone interact. energy: -1.235 local terms energy: -66.098011 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -246.900724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.900724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.971187 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.100 local terms energy: -83.093355 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -244.586423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.627900 (E_RNA) where: Base-Base interactions energy: -172.832 where: short stacking energy: -72.333 Base-Backbone interact. energy: -0.005 local terms energy: -71.790670 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -241.479589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.479589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.026748 (E_RNA) where: Base-Base interactions energy: -169.490 where: short stacking energy: -59.546 Base-Backbone interact. energy: -0.052 local terms energy: -72.484578 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -236.096835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.096835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.213070 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -70.346 Base-Backbone interact. energy: -1.357 local terms energy: -72.660207 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -231.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.351265 (E_RNA) where: Base-Base interactions energy: -158.109 where: short stacking energy: -66.172 Base-Backbone interact. energy: 0.020 local terms energy: -73.262621 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -221.455530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.455530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.207916 (E_RNA) where: Base-Base interactions energy: -157.447 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.024 local terms energy: -64.736055 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -223.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.095182 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.159 local terms energy: -68.330099 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -219.276539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.636011 (E_RNA) where: Base-Base interactions energy: -151.710 where: short stacking energy: -60.713 Base-Backbone interact. energy: -0.024 local terms energy: -67.901927 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -215.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.512737 (E_RNA) where: Base-Base interactions energy: -148.215 where: short stacking energy: -58.657 Base-Backbone interact. energy: -0.004 local terms energy: -67.294109 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -9.387 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -194.047026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.047026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.068249 (E_RNA) where: Base-Base interactions energy: -137.173 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.262 local terms energy: -56.632526 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -242.243127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.243127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.674413 (E_RNA) where: Base-Base interactions energy: -164.602 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.098 local terms energy: -77.974868 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -250.858505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.858505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.048231 (E_RNA) where: Base-Base interactions energy: -174.967 where: short stacking energy: -61.592 Base-Backbone interact. energy: 0.346 local terms energy: -76.427383 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -244.320601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.320601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.466498 (E_RNA) where: Base-Base interactions energy: -174.532 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.115 local terms energy: -69.820247 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -231.752179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.752179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.911500 (E_RNA) where: Base-Base interactions energy: -155.642 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.432 local terms energy: -75.837014 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -239.783634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.783634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.056442 (E_RNA) where: Base-Base interactions energy: -164.484 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.160 local terms energy: -75.413183 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -233.432277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.911011 (E_RNA) where: Base-Base interactions energy: -155.613 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.005 local terms energy: -78.292903 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -219.074991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.074991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280436 (E_RNA) where: Base-Base interactions energy: -154.783 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.009 local terms energy: -64.488206 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -220.732420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.732420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.798800 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -59.138 Base-Backbone interact. energy: 0.810 local terms energy: -72.426053 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -210.694957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814182 (E_RNA) where: Base-Base interactions energy: -148.878 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.139 local terms energy: -61.796385 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -9.632 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -18.300 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -218.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.715255 (E_RNA) where: Base-Base interactions energy: -152.857 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.043 local terms energy: -65.815525 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -242.253580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.253580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.337597 (E_RNA) where: Base-Base interactions energy: -164.982 where: short stacking energy: -65.823 Base-Backbone interact. energy: 0.803 local terms energy: -78.157910 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -246.931396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.931396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.943661 (E_RNA) where: Base-Base interactions energy: -174.456 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.010 local terms energy: -72.477980 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -22.048 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -237.910165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.910165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.946896 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.038 local terms energy: -76.648971 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -236.715589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.715589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.972812 (E_RNA) where: Base-Base interactions energy: -163.848 where: short stacking energy: -65.448 Base-Backbone interact. energy: -0.004 local terms energy: -73.119936 where: bonds (distance) C4'-P energy: -6.639 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -229.882404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.244187 (E_RNA) where: Base-Base interactions energy: -161.391 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.108 local terms energy: -68.745012 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -225.245414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.245414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524163 (E_RNA) where: Base-Base interactions energy: -155.392 where: short stacking energy: -62.984 Base-Backbone interact. energy: -0.004 local terms energy: -70.127190 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -224.851643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.851643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.038545 (E_RNA) where: Base-Base interactions energy: -159.384 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.660 local terms energy: -64.994439 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -217.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046901 (E_RNA) where: Base-Base interactions energy: -152.934 where: short stacking energy: -54.209 Base-Backbone interact. energy: 1.206 local terms energy: -66.319180 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -223.000554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.000554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.053812 (E_RNA) where: Base-Base interactions energy: -156.159 where: short stacking energy: -64.638 Base-Backbone interact. energy: -0.005 local terms energy: -66.890723 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -192.800405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.800405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.013193 (E_RNA) where: Base-Base interactions energy: -131.549 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.102 local terms energy: -61.362216 where: bonds (distance) C4'-P energy: -9.428 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -242.291368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.291368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.655487 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.150 local terms energy: -69.636811 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -242.634015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.634015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.819887 (E_RNA) where: Base-Base interactions energy: -167.201 where: short stacking energy: -78.523 Base-Backbone interact. energy: -0.610 local terms energy: -75.009344 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -240.763060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.763060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.763060 (E_RNA) where: Base-Base interactions energy: -161.360 where: short stacking energy: -68.371 Base-Backbone interact. energy: -0.663 local terms energy: -78.740001 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -240.510932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.552998 (E_RNA) where: Base-Base interactions energy: -165.230 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.123 local terms energy: -75.200213 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -238.699619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.699619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.699619 (E_RNA) where: Base-Base interactions energy: -162.905 where: short stacking energy: -64.633 Base-Backbone interact. energy: -0.797 local terms energy: -74.997726 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -225.006323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.006323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.160093 (E_RNA) where: Base-Base interactions energy: -148.896 where: short stacking energy: -58.965 Base-Backbone interact. energy: -0.310 local terms energy: -75.954076 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -218.726289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.159506 (E_RNA) where: Base-Base interactions energy: -145.141 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.005 local terms energy: -74.012621 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -217.660832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.660832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.840300 (E_RNA) where: Base-Base interactions energy: -149.552 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.099 local terms energy: -68.189416 where: bonds (distance) C4'-P energy: -9.639 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -223.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.608811 (E_RNA) where: Base-Base interactions energy: -166.308 where: short stacking energy: -59.948 Base-Backbone interact. energy: 0.351 local terms energy: -57.652267 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -8.503 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -213.118796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.118796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.377914 (E_RNA) where: Base-Base interactions energy: -149.363 where: short stacking energy: -61.473 Base-Backbone interact. energy: -0.019 local terms energy: -63.996674 where: bonds (distance) C4'-P energy: -9.104 bonds (distance) P-C4' energy: -8.987 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -240.975266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.975266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.313111 (E_RNA) where: Base-Base interactions energy: -163.666 where: short stacking energy: -63.290 Base-Backbone interact. energy: -0.001 local terms energy: -77.645459 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -240.403774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.403774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.574165 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -71.071 Base-Backbone interact. energy: -0.026 local terms energy: -80.310039 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -238.442299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.442299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.516278 (E_RNA) where: Base-Base interactions energy: -163.873 where: short stacking energy: -68.651 Base-Backbone interact. energy: -0.089 local terms energy: -74.554103 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -19.547 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -241.404176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.404176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.433315 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.024 local terms energy: -77.631382 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -234.045798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.045798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120307 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -60.557 Base-Backbone interact. energy: 0.414 local terms energy: -78.746498 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -237.780726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.780726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.783143 (E_RNA) where: Base-Base interactions energy: -169.792 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.114 local terms energy: -67.876983 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -226.936541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.936541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.942426 (E_RNA) where: Base-Base interactions energy: -156.840 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.003 local terms energy: -70.100169 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -218.449226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.449226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.024854 (E_RNA) where: Base-Base interactions energy: -148.791 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.058 local terms energy: -70.176369 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -7.511 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -216.500006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.728623 (E_RNA) where: Base-Base interactions energy: -156.920 where: short stacking energy: -67.729 Base-Backbone interact. energy: -0.095 local terms energy: -59.713389 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -9.148 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -209.206910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.206910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290388 (E_RNA) where: Base-Base interactions energy: -147.639 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.002 local terms energy: -61.649272 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -7.898 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -245.583514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.583514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.629617 (E_RNA) where: Base-Base interactions energy: -169.853 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.125 local terms energy: -75.651676 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -246.644760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744979 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.078 local terms energy: -83.194274 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -235.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.810156 (E_RNA) where: Base-Base interactions energy: -166.523 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.107 local terms energy: -69.180178 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -234.964783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.964783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.117565 (E_RNA) where: Base-Base interactions energy: -165.061 where: short stacking energy: -58.640 Base-Backbone interact. energy: 0.089 local terms energy: -70.144660 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -235.188881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.188881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.232549 (E_RNA) where: Base-Base interactions energy: -167.676 where: short stacking energy: -58.221 Base-Backbone interact. energy: -0.056 local terms energy: -67.500397 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -11.027 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -222.436246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.436246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840430 (E_RNA) where: Base-Base interactions energy: -148.401 where: short stacking energy: -57.015 Base-Backbone interact. energy: 2.756 local terms energy: -77.196024 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -213.723173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.723173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.834454 (E_RNA) where: Base-Base interactions energy: -149.527 where: short stacking energy: -63.308 Base-Backbone interact. energy: -0.005 local terms energy: -64.302715 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -224.147393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.147393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.557198 (E_RNA) where: Base-Base interactions energy: -151.397 where: short stacking energy: -55.296 Base-Backbone interact. energy: -0.034 local terms energy: -73.126299 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -215.102752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.102752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.749697 (E_RNA) where: Base-Base interactions energy: -153.001 where: short stacking energy: -64.726 Base-Backbone interact. energy: -0.507 local terms energy: -62.241904 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -209.786740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.786740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120620 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -56.148 Base-Backbone interact. energy: -0.004 local terms energy: -67.511767 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -242.619188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.619188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.699556 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.004 local terms energy: -78.568238 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -20.333 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -246.896676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.896676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.003946 (E_RNA) where: Base-Base interactions energy: -175.941 where: short stacking energy: -71.992 Base-Backbone interact. energy: -0.165 local terms energy: -70.897918 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -244.657484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.657484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.983257 (E_RNA) where: Base-Base interactions energy: -166.465 where: short stacking energy: -69.463 Base-Backbone interact. energy: -0.011 local terms energy: -78.507740 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -235.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.212783 (E_RNA) where: Base-Base interactions energy: -160.683 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.228 local terms energy: -74.302027 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -227.682583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.682583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.835110 (E_RNA) where: Base-Base interactions energy: -158.624 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.146 local terms energy: -69.065260 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -226.562208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.562208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.579894 (E_RNA) where: Base-Base interactions energy: -161.441 where: short stacking energy: -60.847 Base-Backbone interact. energy: 0.147 local terms energy: -65.286546 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -225.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.648909 (E_RNA) where: Base-Base interactions energy: -153.141 where: short stacking energy: -65.509 Base-Backbone interact. energy: -0.119 local terms energy: -72.389144 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -221.708328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.708328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.768407 (E_RNA) where: Base-Base interactions energy: -154.790 where: short stacking energy: -61.043 Base-Backbone interact. energy: -0.002 local terms energy: -66.976983 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -218.100127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.100127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530660 (E_RNA) where: Base-Base interactions energy: -149.255 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.677 local terms energy: -68.598647 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -209.526101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.526101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.886232 (E_RNA) where: Base-Base interactions energy: -140.417 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.600 local terms energy: -68.869882 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -243.478513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.478513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.539932 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -62.277 Base-Backbone interact. energy: -1.179 local terms energy: -85.302400 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -247.330798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.330798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.438557 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.081 local terms energy: -76.045794 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -234.646612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.646612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.767683 (E_RNA) where: Base-Base interactions energy: -162.170 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.016 local terms energy: -72.581820 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -235.714553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.714553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.922585 (E_RNA) where: Base-Base interactions energy: -171.925 where: short stacking energy: -59.905 Base-Backbone interact. energy: -0.037 local terms energy: -63.961185 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -233.697912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.697912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.700086 (E_RNA) where: Base-Base interactions energy: -157.478 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.280 local terms energy: -75.942541 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -228.495188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.495188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.778753 (E_RNA) where: Base-Base interactions energy: -158.227 where: short stacking energy: -62.085 Base-Backbone interact. energy: -0.079 local terms energy: -70.473208 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -218.677989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.677989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323955 (E_RNA) where: Base-Base interactions energy: -147.148 where: short stacking energy: -65.554 Base-Backbone interact. energy: -1.964 local terms energy: -70.211854 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -220.720106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.720106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975936 (E_RNA) where: Base-Base interactions energy: -149.014 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.017 local terms energy: -71.944769 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -212.349449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.349449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.440540 (E_RNA) where: Base-Base interactions energy: -140.513 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.000 local terms energy: -71.927258 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -210.762870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.762870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867671 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -54.394 Base-Backbone interact. energy: -0.008 local terms energy: -69.562822 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -252.828756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.828756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.837740 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -68.387 Base-Backbone interact. energy: -0.102 local terms energy: -74.927683 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -240.533660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.533660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.601265 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.002 local terms energy: -67.981099 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -240.347511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516777 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.000 local terms energy: -80.069797 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -243.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.382917 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.012 local terms energy: -71.084877 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -228.781773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.781773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.848837 (E_RNA) where: Base-Base interactions energy: -159.211 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.044 local terms energy: -69.594197 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -222.547433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.547433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.851030 (E_RNA) where: Base-Base interactions energy: -156.326 where: short stacking energy: -58.450 Base-Backbone interact. energy: -0.041 local terms energy: -66.484797 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -11.878 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -225.934094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.934094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968189 (E_RNA) where: Base-Base interactions energy: -154.264 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.077 local terms energy: -71.626745 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -225.599998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.599998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.463803 (E_RNA) where: Base-Base interactions energy: -152.618 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.074 local terms energy: -73.771640 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -216.959993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.959993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.192966 (E_RNA) where: Base-Base interactions energy: -149.142 where: short stacking energy: -61.983 Base-Backbone interact. energy: -0.013 local terms energy: -68.038027 where: bonds (distance) C4'-P energy: -12.859 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -201.648027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.648027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.889382 (E_RNA) where: Base-Base interactions energy: -138.450 where: short stacking energy: -53.370 Base-Backbone interact. energy: -0.175 local terms energy: -63.264008 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -251.451349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.451349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573053 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.042 local terms energy: -78.960760 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -246.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.357499 (E_RNA) where: Base-Base interactions energy: -173.681 where: short stacking energy: -63.142 Base-Backbone interact. energy: -0.015 local terms energy: -72.661006 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -17.498 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -242.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.546094 (E_RNA) where: Base-Base interactions energy: -161.344 where: short stacking energy: -68.454 Base-Backbone interact. energy: -0.090 local terms energy: -81.111956 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -22.145 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -237.842553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.865708 (E_RNA) where: Base-Base interactions energy: -165.986 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.153 local terms energy: -71.726581 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -233.034204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.034204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318233 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -59.946 Base-Backbone interact. energy: -0.010 local terms energy: -79.810492 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -228.385622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.385622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710777 (E_RNA) where: Base-Base interactions energy: -158.580 where: short stacking energy: -66.199 Base-Backbone interact. energy: -0.103 local terms energy: -70.027930 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -223.368002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.785048 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.239 local terms energy: -72.562568 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -210.849900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.849900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.170229 (E_RNA) where: Base-Base interactions energy: -149.266 where: short stacking energy: -53.125 Base-Backbone interact. energy: -0.986 local terms energy: -60.918632 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -216.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.553669 (E_RNA) where: Base-Base interactions energy: -145.999 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.166 local terms energy: -70.389022 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -9.321 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -207.656922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.656922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.129763 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -59.126 Base-Backbone interact. energy: -0.101 local terms energy: -62.251741 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -7.603 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -256.680153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.680153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.723710 (E_RNA) where: Base-Base interactions energy: -181.523 where: short stacking energy: -65.201 Base-Backbone interact. energy: 0.264 local terms energy: -75.464967 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -239.278931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.278931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.428816 (E_RNA) where: Base-Base interactions energy: -164.467 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.128 local terms energy: -74.833824 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -234.999331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.999331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.181256 (E_RNA) where: Base-Base interactions energy: -169.367 where: short stacking energy: -69.411 Base-Backbone interact. energy: -0.284 local terms energy: -65.530752 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -234.667468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.667468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.723833 (E_RNA) where: Base-Base interactions energy: -166.781 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.106 local terms energy: -67.836844 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -234.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.206480 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -66.271 Base-Backbone interact. energy: 0.345 local terms energy: -74.196554 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -224.452461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.491275 (E_RNA) where: Base-Base interactions energy: -150.650 where: short stacking energy: -59.856 Base-Backbone interact. energy: -0.242 local terms energy: -73.599902 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -214.401888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.439677 (E_RNA) where: Base-Base interactions energy: -148.880 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.064 local terms energy: -65.495579 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -218.004518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.004518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.042921 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -60.335 Base-Backbone interact. energy: -0.505 local terms energy: -60.122476 where: bonds (distance) C4'-P energy: -5.772 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -215.598715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.598715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.707139 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -56.585 Base-Backbone interact. energy: 0.115 local terms energy: -71.347814 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -16.481 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -200.146546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.146546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.433635 (E_RNA) where: Base-Base interactions energy: -137.809 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.195 local terms energy: -62.429571 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -9.232 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -253.735440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.735440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951315 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.110 local terms energy: -77.271725 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -239.583780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.583780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.778740 (E_RNA) where: Base-Base interactions energy: -170.166 where: short stacking energy: -66.687 Base-Backbone interact. energy: -0.047 local terms energy: -69.565814 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -235.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.769066 (E_RNA) where: Base-Base interactions energy: -157.435 where: short stacking energy: -65.015 Base-Backbone interact. energy: 0.221 local terms energy: -78.555202 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -233.327798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.327798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.369879 (E_RNA) where: Base-Base interactions energy: -158.653 where: short stacking energy: -62.869 Base-Backbone interact. energy: -0.001 local terms energy: -74.716144 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -232.218469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.218469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257175 (E_RNA) where: Base-Base interactions energy: -159.776 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.510 local terms energy: -71.971209 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -219.150783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.150783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.666090 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -63.065 Base-Backbone interact. energy: 0.146 local terms energy: -69.520529 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -222.808829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.940558 (E_RNA) where: Base-Base interactions energy: -149.897 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.003 local terms energy: -73.039689 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -223.167099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.167099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204000 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.096 local terms energy: -67.808013 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -212.596393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.596393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.883737 (E_RNA) where: Base-Base interactions energy: -145.112 where: short stacking energy: -60.056 Base-Backbone interact. energy: -0.113 local terms energy: -67.658074 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -211.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736639 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.000 local terms energy: -60.291803 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -248.111475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.111475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.157978 (E_RNA) where: Base-Base interactions energy: -168.554 where: short stacking energy: -63.224 Base-Backbone interact. energy: 0.591 local terms energy: -80.195661 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -247.183729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.183729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232093 (E_RNA) where: Base-Base interactions energy: -172.847 where: short stacking energy: -71.168 Base-Backbone interact. energy: -0.032 local terms energy: -74.353074 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -235.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.078653 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -66.331 Base-Backbone interact. energy: 0.590 local terms energy: -66.691476 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -7.969 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -18.616 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -237.115578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.115578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.144261 (E_RNA) where: Base-Base interactions energy: -162.443 where: short stacking energy: -59.102 Base-Backbone interact. energy: -0.019 local terms energy: -74.681331 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -232.440337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.440337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.829317 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -62.167 Base-Backbone interact. energy: -0.882 local terms energy: -71.053398 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -223.234649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.234649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.715567 (E_RNA) where: Base-Base interactions energy: -151.891 where: short stacking energy: -59.774 Base-Backbone interact. energy: -1.377 local terms energy: -70.447913 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -224.394912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.394912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.657996 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.047 local terms energy: -66.040904 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -217.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537244 (E_RNA) where: Base-Base interactions energy: -142.453 where: short stacking energy: -57.953 Base-Backbone interact. energy: -0.700 local terms energy: -74.384124 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -207.916656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.916656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.234308 (E_RNA) where: Base-Base interactions energy: -138.800 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.098 local terms energy: -69.335665 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -216.228463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.228463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.360926 (E_RNA) where: Base-Base interactions energy: -158.182 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.088 local terms energy: -58.091338 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -10.175 flat angles C4'-P-C4' energy: -10.507 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -245.429599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.429599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.466047 (E_RNA) where: Base-Base interactions energy: -165.814 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.127 local terms energy: -79.525635 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -248.116498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.116498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.994417 (E_RNA) where: Base-Base interactions energy: -171.496 where: short stacking energy: -68.718 Base-Backbone interact. energy: -0.023 local terms energy: -77.474631 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -238.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418222 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -54.984 Base-Backbone interact. energy: -0.269 local terms energy: -68.430195 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -236.823054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.823054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.969015 (E_RNA) where: Base-Base interactions energy: -169.615 where: short stacking energy: -50.353 Base-Backbone interact. energy: -0.134 local terms energy: -67.219819 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -229.474909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.516229 (E_RNA) where: Base-Base interactions energy: -157.212 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.000 local terms energy: -72.303639 where: bonds (distance) C4'-P energy: -9.729 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -221.137074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.137074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651108 (E_RNA) where: Base-Base interactions energy: -158.887 where: short stacking energy: -59.751 Base-Backbone interact. energy: -0.049 local terms energy: -62.715182 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -12.504 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -223.454684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.454684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.966049 (E_RNA) where: Base-Base interactions energy: -149.840 where: short stacking energy: -61.530 Base-Backbone interact. energy: -0.585 local terms energy: -73.541804 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -20.049 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -218.610421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.610421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.704735 (E_RNA) where: Base-Base interactions energy: -155.389 where: short stacking energy: -65.079 Base-Backbone interact. energy: -0.437 local terms energy: -62.878719 where: bonds (distance) C4'-P energy: -7.731 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -10.851 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -16.380 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -217.734122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.734122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.019433 (E_RNA) where: Base-Base interactions energy: -145.205 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.080 local terms energy: -72.734303 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -204.045191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.348622 (E_RNA) where: Base-Base interactions energy: -156.927 where: short stacking energy: -60.825 Base-Backbone interact. energy: 0.888 local terms energy: -48.310085 where: bonds (distance) C4'-P energy: -1.903 bonds (distance) P-C4' energy: -2.949 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -19.393 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -243.892722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.892722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.076333 (E_RNA) where: Base-Base interactions energy: -174.394 where: short stacking energy: -68.319 Base-Backbone interact. energy: 0.149 local terms energy: -69.831724 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -242.414369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.679130 (E_RNA) where: Base-Base interactions energy: -167.362 where: short stacking energy: -58.479 Base-Backbone interact. energy: -0.228 local terms energy: -75.089715 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -239.120033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.120033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.189954 (E_RNA) where: Base-Base interactions energy: -160.856 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.074 local terms energy: -78.260414 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -231.894462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.408740 (E_RNA) where: Base-Base interactions energy: -159.468 where: short stacking energy: -63.395 Base-Backbone interact. energy: -0.198 local terms energy: -72.743363 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -233.265354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.265354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.363184 (E_RNA) where: Base-Base interactions energy: -161.539 where: short stacking energy: -65.025 Base-Backbone interact. energy: -0.072 local terms energy: -71.752407 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -236.930849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.930849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.198762 (E_RNA) where: Base-Base interactions energy: -171.779 where: short stacking energy: -65.940 Base-Backbone interact. energy: -0.017 local terms energy: -65.402805 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -222.667769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.667769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.100177 (E_RNA) where: Base-Base interactions energy: -146.014 where: short stacking energy: -57.246 Base-Backbone interact. energy: -0.062 local terms energy: -77.023747 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -216.694397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.694397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.023083 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -57.215 Base-Backbone interact. energy: -0.022 local terms energy: -70.711596 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -215.595322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.595322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611654 (E_RNA) where: Base-Base interactions energy: -147.784 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.009 local terms energy: -67.818437 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -212.848398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.848398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.203064 (E_RNA) where: Base-Base interactions energy: -152.993 where: short stacking energy: -58.692 Base-Backbone interact. energy: -0.054 local terms energy: -60.155597 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -6.939 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -244.243577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.243577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.318656 (E_RNA) where: Base-Base interactions energy: -160.388 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.061 local terms energy: -83.869251 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -241.871100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.871100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.910022 (E_RNA) where: Base-Base interactions energy: -168.144 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.337 local terms energy: -73.428340 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -237.778336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.778336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.951706 (E_RNA) where: Base-Base interactions energy: -164.099 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.094 local terms energy: -73.758512 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -230.893647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.893647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213614 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -66.814 Base-Backbone interact. energy: -0.017 local terms energy: -80.283537 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -229.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.923335 (E_RNA) where: Base-Base interactions energy: -157.069 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.222 local terms energy: -72.632117 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -223.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.066580 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -66.421 Base-Backbone interact. energy: 2.088 local terms energy: -67.490884 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -15.477 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -227.342916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.342916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.388604 (E_RNA) where: Base-Base interactions energy: -150.674 where: short stacking energy: -64.627 Base-Backbone interact. energy: -0.091 local terms energy: -76.623680 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -222.774128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.774128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.839582 (E_RNA) where: Base-Base interactions energy: -152.671 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.909 local terms energy: -69.260066 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -218.939624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.939624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.996188 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -59.223 Base-Backbone interact. energy: -0.113 local terms energy: -69.127300 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -216.308261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.308261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.575722 (E_RNA) where: Base-Base interactions energy: -152.942 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.067 local terms energy: -63.567208 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -9.729 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -17.603 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -248.958697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.958697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.126212 (E_RNA) where: Base-Base interactions energy: -175.234 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.259 local terms energy: -73.633229 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -237.386534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.802206 (E_RNA) where: Base-Base interactions energy: -161.326 where: short stacking energy: -61.240 Base-Backbone interact. energy: -0.026 local terms energy: -76.450379 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -237.477617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.477617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.833000 (E_RNA) where: Base-Base interactions energy: -169.841 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.204 local terms energy: -67.787646 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -231.467466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.467466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.659402 (E_RNA) where: Base-Base interactions energy: -156.933 where: short stacking energy: -63.297 Base-Backbone interact. energy: 0.371 local terms energy: -75.097224 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.973 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -233.983152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.983152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.270361 (E_RNA) where: Base-Base interactions energy: -163.095 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.009 local terms energy: -71.166567 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -229.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.235830 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -55.016 Base-Backbone interact. energy: -0.038 local terms energy: -75.849473 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -230.726392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.726392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.040703 (E_RNA) where: Base-Base interactions energy: -162.280 where: short stacking energy: -66.968 Base-Backbone interact. energy: 0.102 local terms energy: -68.862716 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -8.661 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -217.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.007339 (E_RNA) where: Base-Base interactions energy: -145.065 where: short stacking energy: -54.933 Base-Backbone interact. energy: -0.116 local terms energy: -72.826117 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -209.932972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.932972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.298436 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -58.022 Base-Backbone interact. energy: -0.477 local terms energy: -68.940935 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -202.734312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.734312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.395205 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -54.029 Base-Backbone interact. energy: -0.125 local terms energy: -65.308172 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -246.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.398272 (E_RNA) where: Base-Base interactions energy: -164.454 where: short stacking energy: -68.142 Base-Backbone interact. energy: -0.001 local terms energy: -81.943242 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -252.341904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.341904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341904 (E_RNA) where: Base-Base interactions energy: -170.114 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.046 local terms energy: -82.182322 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -234.202080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.202080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.270615 (E_RNA) where: Base-Base interactions energy: -155.972 where: short stacking energy: -69.365 Base-Backbone interact. energy: -0.029 local terms energy: -78.269846 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -226.263147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.263147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.486373 (E_RNA) where: Base-Base interactions energy: -148.418 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.001 local terms energy: -78.067590 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -236.618282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.618282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.644541 (E_RNA) where: Base-Base interactions energy: -163.564 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.094 local terms energy: -72.986695 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -226.354203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.354203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.481621 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.190 local terms energy: -64.312677 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -230.150629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.150629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452444 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.004 local terms energy: -76.041076 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -215.784278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.196906 (E_RNA) where: Base-Base interactions energy: -146.003 where: short stacking energy: -59.580 Base-Backbone interact. energy: -0.138 local terms energy: -70.056230 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -10.128 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -210.133871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.133871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.773418 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -58.854 Base-Backbone interact. energy: -0.009 local terms energy: -60.239367 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -201.830504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.830504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.883939 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -52.165 Base-Backbone interact. energy: 0.306 local terms energy: -58.489876 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -240.159396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.159396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.283273 (E_RNA) where: Base-Base interactions energy: -159.890 where: short stacking energy: -65.346 Base-Backbone interact. energy: -0.070 local terms energy: -80.323198 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -242.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.682973 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.450 local terms energy: -74.075678 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -237.867277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.897701 (E_RNA) where: Base-Base interactions energy: -170.397 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.031 local terms energy: -67.469439 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -244.337372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.337372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592982 (E_RNA) where: Base-Base interactions energy: -167.760 where: short stacking energy: -67.433 Base-Backbone interact. energy: 0.244 local terms energy: -77.077090 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -228.365071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.365071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.365071 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.000 local terms energy: -73.531831 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -227.219518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.219518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.300912 (E_RNA) where: Base-Base interactions energy: -153.252 where: short stacking energy: -56.654 Base-Backbone interact. energy: -0.019 local terms energy: -74.029189 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -18.122 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -221.001195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.442676 (E_RNA) where: Base-Base interactions energy: -154.194 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.131 local terms energy: -67.117626 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -10.570 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -217.129531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212119 (E_RNA) where: Base-Base interactions energy: -145.652 where: short stacking energy: -58.665 Base-Backbone interact. energy: -0.007 local terms energy: -71.552938 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -9.589 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -220.537153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.537153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906475 (E_RNA) where: Base-Base interactions energy: -161.761 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.043 local terms energy: -59.102675 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -207.291048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.291048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.808780 (E_RNA) where: Base-Base interactions energy: -150.221 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.200 local terms energy: -57.387655 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -249.943042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.228392 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.003 local terms energy: -81.504314 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -250.646306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.646306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.807794 (E_RNA) where: Base-Base interactions energy: -174.875 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.100 local terms energy: -75.832210 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -238.903530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.903530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.961369 (E_RNA) where: Base-Base interactions energy: -160.794 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.056 local terms energy: -78.111213 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -237.771149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.771149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.804361 (E_RNA) where: Base-Base interactions energy: -164.387 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.060 local terms energy: -73.357801 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -234.155049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.176735 (E_RNA) where: Base-Base interactions energy: -163.527 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.111 local terms energy: -70.538855 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -225.059383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.059383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.069895 (E_RNA) where: Base-Base interactions energy: -153.676 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.057 local terms energy: -71.336743 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -230.132648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.132648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.217385 (E_RNA) where: Base-Base interactions energy: -156.283 where: short stacking energy: -53.388 Base-Backbone interact. energy: -0.542 local terms energy: -73.392386 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -206.272972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.272972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.660579 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -56.824 Base-Backbone interact. energy: -0.030 local terms energy: -70.358201 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -213.739715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.739715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.270153 (E_RNA) where: Base-Base interactions energy: -150.773 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.014 local terms energy: -63.482360 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -212.134482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.134482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.682847 (E_RNA) where: Base-Base interactions energy: -150.542 where: short stacking energy: -54.446 Base-Backbone interact. energy: -0.012 local terms energy: -62.129028 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -248.763136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.784566 (E_RNA) where: Base-Base interactions energy: -175.794 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.287 local terms energy: -72.704013 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -246.876638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.876638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.928179 (E_RNA) where: Base-Base interactions energy: -183.850 where: short stacking energy: -62.599 Base-Backbone interact. energy: 0.380 local terms energy: -63.458410 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -235.732268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.732268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.800324 (E_RNA) where: Base-Base interactions energy: -157.411 where: short stacking energy: -68.488 Base-Backbone interact. energy: -0.013 local terms energy: -78.376556 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -235.240880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.240880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.327604 (E_RNA) where: Base-Base interactions energy: -168.714 where: short stacking energy: -71.133 Base-Backbone interact. energy: -0.155 local terms energy: -66.458315 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -9.842 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -23.098 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -236.354941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.354941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.401280 (E_RNA) where: Base-Base interactions energy: -162.668 where: short stacking energy: -72.423 Base-Backbone interact. energy: 0.508 local terms energy: -74.241369 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -231.064646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.064646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626685 (E_RNA) where: Base-Base interactions energy: -167.381 where: short stacking energy: -64.767 Base-Backbone interact. energy: -0.101 local terms energy: -64.144480 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -222.110702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.110702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.225720 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.370 local terms energy: -69.772942 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -228.092919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.092919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.554683 (E_RNA) where: Base-Base interactions energy: -154.822 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.008 local terms energy: -73.724545 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -211.399176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.399176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.074659 (E_RNA) where: Base-Base interactions energy: -145.011 where: short stacking energy: -60.346 Base-Backbone interact. energy: -0.047 local terms energy: -67.017070 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -211.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.206998 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -57.297 Base-Backbone interact. energy: -0.576 local terms energy: -67.265289 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -248.323293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.323293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.425958 (E_RNA) where: Base-Base interactions energy: -178.848 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.015 local terms energy: -69.562502 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -251.570466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.570466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.695695 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.022 local terms energy: -65.844026 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -2.196 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -238.861523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.861523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.895011 (E_RNA) where: Base-Base interactions energy: -159.004 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.280 local terms energy: -79.610706 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -237.486323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.486323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.667478 (E_RNA) where: Base-Base interactions energy: -172.792 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.123 local terms energy: -64.751933 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -230.484465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.484465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.560557 (E_RNA) where: Base-Base interactions energy: -155.067 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.007 local terms energy: -75.486131 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -228.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.608845 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -61.734 Base-Backbone interact. energy: -0.025 local terms energy: -74.034362 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -220.511460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.511460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.576641 (E_RNA) where: Base-Base interactions energy: -162.585 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.001 local terms energy: -57.990631 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -10.667 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -210.790957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.790957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.906638 (E_RNA) where: Base-Base interactions energy: -140.714 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.091 local terms energy: -70.101483 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -227.131560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152247 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -63.090 Base-Backbone interact. energy: -0.012 local terms energy: -66.072299 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -196.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.204174 (E_RNA) where: Base-Base interactions energy: -144.654 where: short stacking energy: -50.219 Base-Backbone interact. energy: -0.210 local terms energy: -52.340387 where: bonds (distance) C4'-P energy: -8.839 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -252.551273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.551273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.551358 (E_RNA) where: Base-Base interactions energy: -176.364 where: short stacking energy: -67.237 Base-Backbone interact. energy: -0.470 local terms energy: -75.717634 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -254.501945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.501945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.552776 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.124 local terms energy: -78.498625 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -237.042981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.042981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190100 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.013 local terms energy: -73.108344 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -241.570746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.570746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.657640 (E_RNA) where: Base-Base interactions energy: -171.542 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.091 local terms energy: -70.024879 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -234.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.178743 (E_RNA) where: Base-Base interactions energy: -160.694 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.553 local terms energy: -72.931333 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -231.969675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.969675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288296 (E_RNA) where: Base-Base interactions energy: -168.181 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.146 local terms energy: -63.961005 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -8.909 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -14.540 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -224.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.942265 (E_RNA) where: Base-Base interactions energy: -157.687 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.017 local terms energy: -67.238855 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -12.312 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -205.665968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.665968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.747324 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.192 local terms energy: -61.198270 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -218.440765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.440765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609279 (E_RNA) where: Base-Base interactions energy: -147.211 where: short stacking energy: -60.324 Base-Backbone interact. energy: -0.046 local terms energy: -71.352140 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -202.706362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.749594 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.061 local terms energy: -60.614178 where: bonds (distance) C4'-P energy: -4.782 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -245.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.526032 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -70.779 Base-Backbone interact. energy: -0.158 local terms energy: -74.658971 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -245.938233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.938233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.115745 (E_RNA) where: Base-Base interactions energy: -173.295 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.049 local terms energy: -72.772596 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -242.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.758587 (E_RNA) where: Base-Base interactions energy: -162.330 where: short stacking energy: -69.862 Base-Backbone interact. energy: -0.132 local terms energy: -80.296444 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -232.255251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.346722 (E_RNA) where: Base-Base interactions energy: -159.583 where: short stacking energy: -67.870 Base-Backbone interact. energy: -0.551 local terms energy: -72.212841 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -227.222062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.222062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.752141 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -59.257 Base-Backbone interact. energy: -0.025 local terms energy: -69.963241 where: bonds (distance) C4'-P energy: -10.119 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -233.838476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.838476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.959972 (E_RNA) where: Base-Base interactions energy: -169.005 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.318 local terms energy: -64.637697 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -219.253621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.253621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.406616 (E_RNA) where: Base-Base interactions energy: -160.733 where: short stacking energy: -53.847 Base-Backbone interact. energy: 0.021 local terms energy: -58.694975 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -10.139 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -215.068852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.068852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.568611 (E_RNA) where: Base-Base interactions energy: -150.814 where: short stacking energy: -61.926 Base-Backbone interact. energy: -0.000 local terms energy: -64.754681 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -210.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.522162 (E_RNA) where: Base-Base interactions energy: -146.048 where: short stacking energy: -54.078 Base-Backbone interact. energy: 0.066 local terms energy: -64.540154 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -209.684447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929970 (E_RNA) where: Base-Base interactions energy: -144.191 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.010 local terms energy: -65.729525 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -249.278476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.278476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.372351 (E_RNA) where: Base-Base interactions energy: -174.062 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.078 local terms energy: -75.232103 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -242.743938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.743938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.796575 (E_RNA) where: Base-Base interactions energy: -168.445 where: short stacking energy: -63.491 Base-Backbone interact. energy: -0.056 local terms energy: -74.295153 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -242.994364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.994364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.054987 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.162 local terms energy: -79.370957 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -240.139829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.139829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397437 (E_RNA) where: Base-Base interactions energy: -172.420 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.040 local terms energy: -67.937722 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -234.460553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.460553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.537511 (E_RNA) where: Base-Base interactions energy: -159.850 where: short stacking energy: -59.297 Base-Backbone interact. energy: -0.308 local terms energy: -74.379033 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -234.814463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.814463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.891184 (E_RNA) where: Base-Base interactions energy: -160.046 where: short stacking energy: -55.787 Base-Backbone interact. energy: -0.040 local terms energy: -74.805181 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -218.890570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.890570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.150122 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.332 local terms energy: -71.653956 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -220.893094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.893094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088509 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.004 local terms energy: -69.735735 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -210.349792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.349792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506585 (E_RNA) where: Base-Base interactions energy: -152.631 where: short stacking energy: -60.628 Base-Backbone interact. energy: -0.017 local terms energy: -57.858629 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -209.767228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.767228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.856893 (E_RNA) where: Base-Base interactions energy: -142.863 where: short stacking energy: -58.434 Base-Backbone interact. energy: -0.081 local terms energy: -66.912011 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -13.468 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -247.667259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.667259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.132012 (E_RNA) where: Base-Base interactions energy: -169.542 where: short stacking energy: -72.960 Base-Backbone interact. energy: -0.002 local terms energy: -78.588183 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -240.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.140478 (E_RNA) where: Base-Base interactions energy: -166.050 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.001 local terms energy: -75.089500 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -251.558826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.558826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.569574 (E_RNA) where: Base-Base interactions energy: -175.063 where: short stacking energy: -62.358 Base-Backbone interact. energy: -0.051 local terms energy: -76.455873 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -19.323 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -248.462537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.462537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629548 (E_RNA) where: Base-Base interactions energy: -173.543 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.760 local terms energy: -74.325784 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -237.971846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.971846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.248245 (E_RNA) where: Base-Base interactions energy: -172.016 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.095 local terms energy: -66.137462 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -223.688998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.688998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723229 (E_RNA) where: Base-Base interactions energy: -159.111 where: short stacking energy: -67.743 Base-Backbone interact. energy: 3.204 local terms energy: -67.817121 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -226.607432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.607432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.179347 (E_RNA) where: Base-Base interactions energy: -157.646 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.217 local terms energy: -69.315516 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -9.878 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -20.873 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -213.499152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.499152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.665035 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.215 local terms energy: -62.225540 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -216.617745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.617745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.877944 (E_RNA) where: Base-Base interactions energy: -144.750 where: short stacking energy: -58.392 Base-Backbone interact. energy: -0.577 local terms energy: -71.551783 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -12.378 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -213.422714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.422714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.694641 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -55.649 Base-Backbone interact. energy: -0.560 local terms energy: -67.284472 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -249.717767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.779864 (E_RNA) where: Base-Base interactions energy: -171.105 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.002 local terms energy: -78.673479 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -245.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.918831 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -63.878 Base-Backbone interact. energy: -0.004 local terms energy: -70.468103 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -242.858648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.858648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.904368 (E_RNA) where: Base-Base interactions energy: -162.179 where: short stacking energy: -73.221 Base-Backbone interact. energy: -0.001 local terms energy: -80.724465 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -238.050244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.080308 (E_RNA) where: Base-Base interactions energy: -166.928 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.138 local terms energy: -71.014882 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -228.002395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.002395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.164449 (E_RNA) where: Base-Base interactions energy: -160.088 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.121 local terms energy: -67.955481 where: bonds (distance) C4'-P energy: -8.542 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -18.743 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -226.285092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.285092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.517664 (E_RNA) where: Base-Base interactions energy: -156.922 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.219 local terms energy: -69.376532 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -223.026814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.026814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.052717 (E_RNA) where: Base-Base interactions energy: -157.857 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.086 local terms energy: -65.110672 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -219.050583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.050583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.151134 (E_RNA) where: Base-Base interactions energy: -151.528 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.978 local terms energy: -66.644823 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -10.188 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -218.489576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.744736 (E_RNA) where: Base-Base interactions energy: -158.210 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.335 local terms energy: -60.200477 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -12.263 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -212.480512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.740080 (E_RNA) where: Base-Base interactions energy: -152.375 where: short stacking energy: -62.076 Base-Backbone interact. energy: -0.040 local terms energy: -60.325860 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -8.412 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -244.855981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.855981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998277 (E_RNA) where: Base-Base interactions energy: -166.267 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.012 local terms energy: -78.718821 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -243.228919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.228919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.301848 (E_RNA) where: Base-Base interactions energy: -166.682 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.285 local terms energy: -76.335085 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -241.222754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.222754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.662381 (E_RNA) where: Base-Base interactions energy: -165.693 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.289 local terms energy: -75.680259 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -242.332586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.332586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.552070 (E_RNA) where: Base-Base interactions energy: -170.207 where: short stacking energy: -67.061 Base-Backbone interact. energy: -0.022 local terms energy: -72.323311 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -242.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838441 (E_RNA) where: Base-Base interactions energy: -173.114 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.108 local terms energy: -69.616747 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -224.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743969 (E_RNA) where: Base-Base interactions energy: -159.294 where: short stacking energy: -66.233 Base-Backbone interact. energy: -0.014 local terms energy: -65.436399 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -220.090036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.090036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.162260 (E_RNA) where: Base-Base interactions energy: -150.701 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.161 local terms energy: -69.300343 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -18.771 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -220.039515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315700 (E_RNA) where: Base-Base interactions energy: -157.986 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.052 local terms energy: -62.277946 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -8.250 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -215.184721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.184721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.582121 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -53.916 Base-Backbone interact. energy: -0.074 local terms energy: -69.827048 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -211.202694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.202694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.387954 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.131 local terms energy: -61.847076 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -10.922 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -242.301533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347880 (E_RNA) where: Base-Base interactions energy: -166.071 where: short stacking energy: -65.145 Base-Backbone interact. energy: -0.008 local terms energy: -76.268519 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -19.953 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -246.122580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.122580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.460824 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.003 local terms energy: -77.569073 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -237.916966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.026164 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -70.746 Base-Backbone interact. energy: -0.003 local terms energy: -74.452579 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -10.885 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.983 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -233.581524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.780108 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -54.625 Base-Backbone interact. energy: -0.689 local terms energy: -68.111137 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -229.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.378655 (E_RNA) where: Base-Base interactions energy: -154.637 where: short stacking energy: -67.856 Base-Backbone interact. energy: -0.584 local terms energy: -74.158222 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -225.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.184302 (E_RNA) where: Base-Base interactions energy: -158.273 where: short stacking energy: -65.717 Base-Backbone interact. energy: -0.130 local terms energy: -66.780900 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -7.461 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -225.816218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.816218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.885358 (E_RNA) where: Base-Base interactions energy: -158.145 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.029 local terms energy: -67.711452 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -215.999259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.999259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.675410 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.008 local terms energy: -61.173549 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -210.979723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.979723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.078234 (E_RNA) where: Base-Base interactions energy: -145.107 where: short stacking energy: -57.557 Base-Backbone interact. energy: -0.020 local terms energy: -65.951747 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -211.992659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.992659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.410877 (E_RNA) where: Base-Base interactions energy: -157.186 where: short stacking energy: -61.533 Base-Backbone interact. energy: -0.504 local terms energy: -54.720919 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -246.597748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.597748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.603383 (E_RNA) where: Base-Base interactions energy: -173.470 where: short stacking energy: -65.617 Base-Backbone interact. energy: -0.107 local terms energy: -73.026338 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -20.606 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -248.348387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.348387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.478144 (E_RNA) where: Base-Base interactions energy: -169.599 where: short stacking energy: -72.832 Base-Backbone interact. energy: -0.079 local terms energy: -78.799792 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -244.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.172087 (E_RNA) where: Base-Base interactions energy: -172.235 where: short stacking energy: -67.376 Base-Backbone interact. energy: -0.032 local terms energy: -71.904921 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -240.471123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.471123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.599285 (E_RNA) where: Base-Base interactions energy: -160.749 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.007 local terms energy: -79.843319 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -232.969715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.969715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.982993 (E_RNA) where: Base-Base interactions energy: -165.180 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.336 local terms energy: -67.467504 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -226.153469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.153469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.206172 (E_RNA) where: Base-Base interactions energy: -155.068 where: short stacking energy: -53.672 Base-Backbone interact. energy: -0.133 local terms energy: -71.004280 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -225.109029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.109029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.214712 (E_RNA) where: Base-Base interactions energy: -153.282 where: short stacking energy: -58.044 Base-Backbone interact. energy: -0.550 local terms energy: -71.383240 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -221.653381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.653381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.720858 (E_RNA) where: Base-Base interactions energy: -158.719 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.197 local terms energy: -62.804506 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -217.638332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.689582 (E_RNA) where: Base-Base interactions energy: -156.796 where: short stacking energy: -68.533 Base-Backbone interact. energy: -0.159 local terms energy: -60.734397 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -5.324 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -204.316494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.316494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.561139 (E_RNA) where: Base-Base interactions energy: -140.757 where: short stacking energy: -50.656 Base-Backbone interact. energy: -0.001 local terms energy: -63.803474 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -14.958 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -244.446676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.446676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583523 (E_RNA) where: Base-Base interactions energy: -162.418 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.013 local terms energy: -82.152415 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -243.275326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.275326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.545546 (E_RNA) where: Base-Base interactions energy: -173.802 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.072 local terms energy: -69.671745 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -10.254 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -244.035568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.035568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.059227 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.036 local terms energy: -83.760834 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -231.569610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.569610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.946364 (E_RNA) where: Base-Base interactions energy: -170.709 where: short stacking energy: -67.580 Base-Backbone interact. energy: 2.148 local terms energy: -63.385530 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -227.729018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.729018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.819728 (E_RNA) where: Base-Base interactions energy: -158.399 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.001 local terms energy: -69.419596 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -226.547450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.547450 (E_RNA) where: Base-Base interactions energy: -165.806 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.029 local terms energy: -60.712350 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -224.793763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.882286 (E_RNA) where: Base-Base interactions energy: -168.922 where: short stacking energy: -65.194 Base-Backbone interact. energy: -0.612 local terms energy: -55.347900 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -8.202 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -211.882418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.882418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180538 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -54.276 Base-Backbone interact. energy: -0.053 local terms energy: -68.845300 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -211.112733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.112733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.397791 (E_RNA) where: Base-Base interactions energy: -148.606 where: short stacking energy: -55.248 Base-Backbone interact. energy: -0.252 local terms energy: -62.538986 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -208.461854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.461854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.511535 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -56.587 Base-Backbone interact. energy: -0.285 local terms energy: -72.424937 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -244.971378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.971378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.037666 (E_RNA) where: Base-Base interactions energy: -163.874 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.005 local terms energy: -81.158832 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -241.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.941471 (E_RNA) where: Base-Base interactions energy: -165.731 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.074 local terms energy: -76.136468 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -248.747249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.747249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.025368 (E_RNA) where: Base-Base interactions energy: -172.702 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.001 local terms energy: -76.322669 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -233.432118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.432118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.458911 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.113 local terms energy: -70.628916 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -234.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.862092 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.034 local terms energy: -72.544737 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -227.063251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.063251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.113707 (E_RNA) where: Base-Base interactions energy: -156.685 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.088 local terms energy: -70.340612 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -220.299305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.299305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.562051 (E_RNA) where: Base-Base interactions energy: -160.400 where: short stacking energy: -63.004 Base-Backbone interact. energy: 1.093 local terms energy: -61.255046 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -8.532 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -207.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.190566 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.003 local terms energy: -66.479736 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -212.676031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.676031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.780547 (E_RNA) where: Base-Base interactions energy: -144.568 where: short stacking energy: -62.098 Base-Backbone interact. energy: 0.476 local terms energy: -68.688340 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -202.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.471854 (E_RNA) where: Base-Base interactions energy: -133.439 where: short stacking energy: -49.761 Base-Backbone interact. energy: 0.344 local terms energy: -70.376980 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -241.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.570021 (E_RNA) where: Base-Base interactions energy: -168.344 where: short stacking energy: -68.087 Base-Backbone interact. energy: -0.053 local terms energy: -73.173083 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -9.993 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -242.102609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.259963 (E_RNA) where: Base-Base interactions energy: -167.699 where: short stacking energy: -64.916 Base-Backbone interact. energy: -0.548 local terms energy: -74.012852 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -243.838245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.838245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.015154 (E_RNA) where: Base-Base interactions energy: -166.181 where: short stacking energy: -67.368 Base-Backbone interact. energy: -0.045 local terms energy: -77.789134 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -234.260840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.260840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305434 (E_RNA) where: Base-Base interactions energy: -159.270 where: short stacking energy: -65.348 Base-Backbone interact. energy: -0.602 local terms energy: -74.433259 where: bonds (distance) C4'-P energy: -11.728 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -230.802893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.802893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.804689 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.026 local terms energy: -72.691566 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -218.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.425046 (E_RNA) where: Base-Base interactions energy: -151.404 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.002 local terms energy: -68.019245 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -232.615506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.615506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.863297 (E_RNA) where: Base-Base interactions energy: -159.815 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.082 local terms energy: -72.966509 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -219.733409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.733409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.907948 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.009 local terms energy: -64.590264 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -214.018575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.034229 (E_RNA) where: Base-Base interactions energy: -143.916 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.002 local terms energy: -70.116209 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -206.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.596824 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -54.581 Base-Backbone interact. energy: 0.237 local terms energy: -66.250740 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -243.086893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.086893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.130749 (E_RNA) where: Base-Base interactions energy: -172.933 where: short stacking energy: -70.827 Base-Backbone interact. energy: -0.028 local terms energy: -70.169937 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -253.495008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.495008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.501294 (E_RNA) where: Base-Base interactions energy: -179.660 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.088 local terms energy: -73.753438 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -237.389543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.389543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.464771 (E_RNA) where: Base-Base interactions energy: -160.354 where: short stacking energy: -62.099 Base-Backbone interact. energy: -0.121 local terms energy: -76.989996 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -234.445977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.445977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.554932 (E_RNA) where: Base-Base interactions energy: -156.825 where: short stacking energy: -68.607 Base-Backbone interact. energy: -0.170 local terms energy: -77.559917 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -231.973572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.973572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.130465 (E_RNA) where: Base-Base interactions energy: -159.682 where: short stacking energy: -63.857 Base-Backbone interact. energy: -0.757 local terms energy: -71.691257 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -223.288919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.288919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.053945 (E_RNA) where: Base-Base interactions energy: -159.902 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.450 local terms energy: -63.701584 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -224.826139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.826139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023135 (E_RNA) where: Base-Base interactions energy: -159.273 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.169 local terms energy: -65.581048 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -225.074503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.074503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.099435 (E_RNA) where: Base-Base interactions energy: -158.677 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.084 local terms energy: -66.338321 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -8.018 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -20.680 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -210.283443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.283443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.332217 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -54.499 Base-Backbone interact. energy: 1.323 local terms energy: -65.586016 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -209.331969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.451624 (E_RNA) where: Base-Base interactions energy: -148.084 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.027 local terms energy: -62.340712 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -252.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.624625 (E_RNA) where: Base-Base interactions energy: -177.536 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.656 local terms energy: -74.432332 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -244.587513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.587513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964930 (E_RNA) where: Base-Base interactions energy: -173.713 where: short stacking energy: -63.651 Base-Backbone interact. energy: -0.001 local terms energy: -71.250407 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -238.846874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.846874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919269 (E_RNA) where: Base-Base interactions energy: -162.493 where: short stacking energy: -74.827 Base-Backbone interact. energy: -0.057 local terms energy: -76.368833 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -233.661357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.850003 (E_RNA) where: Base-Base interactions energy: -161.026 where: short stacking energy: -69.760 Base-Backbone interact. energy: 0.030 local terms energy: -72.854755 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -229.368163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.368163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.542554 (E_RNA) where: Base-Base interactions energy: -157.471 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.000 local terms energy: -72.071805 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -224.449152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.449152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830996 (E_RNA) where: Base-Base interactions energy: -154.599 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.120 local terms energy: -70.111905 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -234.850544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.850544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.978429 (E_RNA) where: Base-Base interactions energy: -162.120 where: short stacking energy: -63.934 Base-Backbone interact. energy: -0.211 local terms energy: -72.647360 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -22.144 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -224.364242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.364242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.392039 (E_RNA) where: Base-Base interactions energy: -156.832 where: short stacking energy: -53.400 Base-Backbone interact. energy: -0.036 local terms energy: -67.523769 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -211.927380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.927380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949825 (E_RNA) where: Base-Base interactions energy: -153.232 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.081 local terms energy: -58.637306 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -11.747 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -213.522600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.522600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.003811 (E_RNA) where: Base-Base interactions energy: -150.457 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.043 local terms energy: -63.504359 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -14.242 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -254.162645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.162645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.367338 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.077 local terms energy: -77.016376 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -239.426638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.426638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.434569 (E_RNA) where: Base-Base interactions energy: -172.675 where: short stacking energy: -67.951 Base-Backbone interact. energy: 1.101 local terms energy: -67.860554 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -8.559 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -234.722487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.722487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.845654 (E_RNA) where: Base-Base interactions energy: -165.335 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.033 local terms energy: -69.477798 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -232.882298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.882298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.957346 (E_RNA) where: Base-Base interactions energy: -156.543 where: short stacking energy: -64.839 Base-Backbone interact. energy: -0.005 local terms energy: -76.409647 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -11.952 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -236.801535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.801535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132360 (E_RNA) where: Base-Base interactions energy: -166.132 where: short stacking energy: -61.888 Base-Backbone interact. energy: -0.218 local terms energy: -70.781607 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -218.429890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.429890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.666184 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.841 local terms energy: -69.100926 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -219.268517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.268517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.376566 (E_RNA) where: Base-Base interactions energy: -153.337 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.070 local terms energy: -65.968920 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -225.045097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.045097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.157323 (E_RNA) where: Base-Base interactions energy: -147.643 where: short stacking energy: -55.939 Base-Backbone interact. energy: -0.020 local terms energy: -77.494953 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -222.062006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.111591 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.001 local terms energy: -71.697751 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -223.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424246 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.083 local terms energy: -67.389882 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -247.801072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.801072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.836966 (E_RNA) where: Base-Base interactions energy: -167.922 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.611 local terms energy: -79.303123 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -248.000052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.103811 (E_RNA) where: Base-Base interactions energy: -170.951 where: short stacking energy: -63.351 Base-Backbone interact. energy: -0.029 local terms energy: -77.124269 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -241.919774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.919774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.303197 (E_RNA) where: Base-Base interactions energy: -168.542 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.001 local terms energy: -73.760224 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -238.808756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.808756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.000943 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -64.878 Base-Backbone interact. energy: -0.040 local terms energy: -75.341987 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -240.196925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.196925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557048 (E_RNA) where: Base-Base interactions energy: -165.589 where: short stacking energy: -65.308 Base-Backbone interact. energy: -0.081 local terms energy: -74.886893 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -225.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.752405 (E_RNA) where: Base-Base interactions energy: -153.186 where: short stacking energy: -60.786 Base-Backbone interact. energy: -1.030 local terms energy: -71.536657 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -220.551368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.571807 (E_RNA) where: Base-Base interactions energy: -152.055 where: short stacking energy: -59.241 Base-Backbone interact. energy: -0.071 local terms energy: -68.445648 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -225.697692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.697692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862765 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.040 local terms energy: -71.404405 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -222.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.716032 (E_RNA) where: Base-Base interactions energy: -159.156 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.228 local terms energy: -63.332314 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -211.298036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.298036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.383489 (E_RNA) where: Base-Base interactions energy: -144.386 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.014 local terms energy: -66.983585 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -245.663504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.663504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.938242 (E_RNA) where: Base-Base interactions energy: -165.162 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.082 local terms energy: -80.694241 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -20.584 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -245.084966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.084966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.095853 (E_RNA) where: Base-Base interactions energy: -165.169 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.002 local terms energy: -79.924715 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -235.527949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.787330 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -67.304 Base-Backbone interact. energy: -0.023 local terms energy: -76.760515 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -233.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.559063 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -63.225 Base-Backbone interact. energy: -0.101 local terms energy: -75.466043 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -233.749504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.749504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.799493 (E_RNA) where: Base-Base interactions energy: -155.921 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.048 local terms energy: -77.830646 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -241.352924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.510486 (E_RNA) where: Base-Base interactions energy: -165.373 where: short stacking energy: -67.003 Base-Backbone interact. energy: -0.304 local terms energy: -75.833345 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -221.509050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.509050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.741447 (E_RNA) where: Base-Base interactions energy: -152.217 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.041 local terms energy: -69.483274 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -210.344865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.344865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419167 (E_RNA) where: Base-Base interactions energy: -143.860 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.015 local terms energy: -67.544585 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -13.420 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -209.961735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.961735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.061600 (E_RNA) where: Base-Base interactions energy: -146.671 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.119 local terms energy: -63.271466 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -216.810013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.118748 (E_RNA) where: Base-Base interactions energy: -155.024 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.008 local terms energy: -62.087256 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -9.456 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -245.114599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.114599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.425662 (E_RNA) where: Base-Base interactions energy: -171.092 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.119 local terms energy: -74.214804 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -244.598331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.598331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.688782 (E_RNA) where: Base-Base interactions energy: -170.354 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.070 local terms energy: -74.264417 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -240.349288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.480671 (E_RNA) where: Base-Base interactions energy: -163.630 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.030 local terms energy: -76.820665 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -236.762484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.012016 (E_RNA) where: Base-Base interactions energy: -169.699 where: short stacking energy: -61.881 Base-Backbone interact. energy: -0.036 local terms energy: -67.277097 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -230.004310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.004310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054338 (E_RNA) where: Base-Base interactions energy: -155.276 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.004 local terms energy: -74.774447 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -228.377474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.377474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.642115 (E_RNA) where: Base-Base interactions energy: -158.860 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.003 local terms energy: -69.779273 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -225.246824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.246824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.615469 (E_RNA) where: Base-Base interactions energy: -158.414 where: short stacking energy: -62.236 Base-Backbone interact. energy: -0.077 local terms energy: -67.123940 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -9.988 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -217.157162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.157162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.190783 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.116 local terms energy: -68.857590 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -216.698271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.808041 (E_RNA) where: Base-Base interactions energy: -147.256 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.036 local terms energy: -69.516172 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -205.373030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.373030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.491001 (E_RNA) where: Base-Base interactions energy: -142.260 where: short stacking energy: -63.011 Base-Backbone interact. energy: 0.109 local terms energy: -63.340299 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -244.657715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.657715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.851789 (E_RNA) where: Base-Base interactions energy: -171.461 where: short stacking energy: -71.285 Base-Backbone interact. energy: -0.033 local terms energy: -73.357631 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -244.627972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.627972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.801276 (E_RNA) where: Base-Base interactions energy: -169.693 where: short stacking energy: -64.667 Base-Backbone interact. energy: -0.005 local terms energy: -75.103208 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -237.165524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302391 (E_RNA) where: Base-Base interactions energy: -161.004 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.114 local terms energy: -76.184016 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -236.120830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.120830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.204746 (E_RNA) where: Base-Base interactions energy: -156.842 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.356 local terms energy: -79.006111 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -229.906611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.906611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.008615 (E_RNA) where: Base-Base interactions energy: -150.838 where: short stacking energy: -61.165 Base-Backbone interact. energy: -0.015 local terms energy: -79.155024 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -230.346654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.346654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.812054 (E_RNA) where: Base-Base interactions energy: -167.287 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.067 local terms energy: -63.457867 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -227.334297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.334297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.334297 (E_RNA) where: Base-Base interactions energy: -167.540 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.063 local terms energy: -59.731756 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -218.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.288107 (E_RNA) where: Base-Base interactions energy: -151.426 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.041 local terms energy: -66.820655 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -218.489756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.489756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.540973 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.086 local terms energy: -68.561551 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -216.013608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.095134 (E_RNA) where: Base-Base interactions energy: -155.331 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.019 local terms energy: -60.745531 where: bonds (distance) C4'-P energy: -7.566 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -248.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.350985 (E_RNA) where: Base-Base interactions energy: -165.901 where: short stacking energy: -64.449 Base-Backbone interact. energy: -0.102 local terms energy: -82.347746 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -247.683752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.683752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.959565 (E_RNA) where: Base-Base interactions energy: -174.558 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.219 local terms energy: -73.182221 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -239.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.218278 (E_RNA) where: Base-Base interactions energy: -161.044 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.011 local terms energy: -79.163907 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -234.729326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.729326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.796606 (E_RNA) where: Base-Base interactions energy: -163.306 where: short stacking energy: -64.708 Base-Backbone interact. energy: -0.059 local terms energy: -71.432097 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -232.876046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.876046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.906807 (E_RNA) where: Base-Base interactions energy: -151.572 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.425 local terms energy: -80.909345 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -226.899720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.899720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138541 (E_RNA) where: Base-Base interactions energy: -163.524 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.172 local terms energy: -63.442644 where: bonds (distance) C4'-P energy: -9.974 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -221.570358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.570358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.713612 (E_RNA) where: Base-Base interactions energy: -161.347 where: short stacking energy: -62.738 Base-Backbone interact. energy: -0.008 local terms energy: -60.358296 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -10.116 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -21.162 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -222.348178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.348178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711775 (E_RNA) where: Base-Base interactions energy: -150.111 where: short stacking energy: -62.928 Base-Backbone interact. energy: -0.102 local terms energy: -72.499201 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -18.079 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -216.349537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.362805 (E_RNA) where: Base-Base interactions energy: -149.765 where: short stacking energy: -50.927 Base-Backbone interact. energy: -0.001 local terms energy: -66.596765 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -17.705 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -211.117602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.117602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.164027 (E_RNA) where: Base-Base interactions energy: -150.538 where: short stacking energy: -56.594 Base-Backbone interact. energy: -0.093 local terms energy: -60.533001 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -243.186432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.186432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.208660 (E_RNA) where: Base-Base interactions energy: -163.920 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.186 local terms energy: -79.102667 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -244.359003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.359003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.597183 (E_RNA) where: Base-Base interactions energy: -171.327 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.107 local terms energy: -73.163619 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -244.491411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.491411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.683365 (E_RNA) where: Base-Base interactions energy: -175.784 where: short stacking energy: -65.452 Base-Backbone interact. energy: -0.045 local terms energy: -68.854510 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -231.266386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.266386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358609 (E_RNA) where: Base-Base interactions energy: -156.459 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.030 local terms energy: -74.869093 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -231.405465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.405465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.558658 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -66.023 Base-Backbone interact. energy: -0.017 local terms energy: -72.843031 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -226.043541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.043541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.325654 (E_RNA) where: Base-Base interactions energy: -151.218 where: short stacking energy: -57.260 Base-Backbone interact. energy: -0.241 local terms energy: -74.866371 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -225.161775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.161775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.292768 (E_RNA) where: Base-Base interactions energy: -152.031 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.001 local terms energy: -73.261267 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -225.984240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.984240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.301686 (E_RNA) where: Base-Base interactions energy: -154.848 where: short stacking energy: -65.650 Base-Backbone interact. energy: -0.094 local terms energy: -71.360329 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -212.432547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.432547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609753 (E_RNA) where: Base-Base interactions energy: -148.025 where: short stacking energy: -53.849 Base-Backbone interact. energy: 2.399 local terms energy: -66.984467 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -207.700888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.700888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.899071 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -54.247 Base-Backbone interact. energy: -0.106 local terms energy: -69.318271 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -243.517108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.517108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.709981 (E_RNA) where: Base-Base interactions energy: -166.731 where: short stacking energy: -71.809 Base-Backbone interact. energy: -0.002 local terms energy: -76.977738 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -244.485368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.485368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.572712 (E_RNA) where: Base-Base interactions energy: -172.956 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.019 local terms energy: -71.597563 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -239.863272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.863272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.992711 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -70.804 Base-Backbone interact. energy: -0.093 local terms energy: -75.487503 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -10.771 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -234.259802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.259802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368390 (E_RNA) where: Base-Base interactions energy: -153.428 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.001 local terms energy: -80.939511 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -233.614270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.614270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.849018 (E_RNA) where: Base-Base interactions energy: -167.232 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.096 local terms energy: -66.520571 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -226.097725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.097725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.669183 (E_RNA) where: Base-Base interactions energy: -160.645 where: short stacking energy: -68.895 Base-Backbone interact. energy: 0.641 local terms energy: -66.665304 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -223.368832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.497971 (E_RNA) where: Base-Base interactions energy: -154.248 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.109 local terms energy: -69.141177 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -215.398406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.398406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.986786 (E_RNA) where: Base-Base interactions energy: -147.028 where: short stacking energy: -60.805 Base-Backbone interact. energy: -0.021 local terms energy: -68.937794 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -16.549 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -215.931402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.931402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.350459 (E_RNA) where: Base-Base interactions energy: -149.480 where: short stacking energy: -54.903 Base-Backbone interact. energy: -0.050 local terms energy: -66.820494 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -14.952 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -216.708785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.708785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.352847 (E_RNA) where: Base-Base interactions energy: -146.305 where: short stacking energy: -61.105 Base-Backbone interact. energy: -0.388 local terms energy: -70.660122 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -248.117251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118482 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.001 local terms energy: -81.022232 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -243.860317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.091898 (E_RNA) where: Base-Base interactions energy: -161.379 where: short stacking energy: -60.904 Base-Backbone interact. energy: -0.080 local terms energy: -82.632297 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -236.351096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.351096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.580662 (E_RNA) where: Base-Base interactions energy: -168.626 where: short stacking energy: -68.138 Base-Backbone interact. energy: -0.144 local terms energy: -67.811047 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -10.089 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -234.704796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.704796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.960206 (E_RNA) where: Base-Base interactions energy: -156.286 where: short stacking energy: -63.398 Base-Backbone interact. energy: -0.489 local terms energy: -78.186046 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -230.464579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.464579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.677354 (E_RNA) where: Base-Base interactions energy: -155.629 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.010 local terms energy: -75.038103 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -227.955557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.955557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.004485 (E_RNA) where: Base-Base interactions energy: -158.245 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.014 local terms energy: -69.745811 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -216.332555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.332555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.408725 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.041 local terms energy: -68.176048 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -211.501744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.501744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.576549 (E_RNA) where: Base-Base interactions energy: -152.287 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.094 local terms energy: -59.195580 where: bonds (distance) C4'-P energy: -8.315 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -17.626 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -212.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.374491 (E_RNA) where: Base-Base interactions energy: -146.479 where: short stacking energy: -58.571 Base-Backbone interact. energy: -0.034 local terms energy: -65.861958 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -211.919323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.919323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.222136 (E_RNA) where: Base-Base interactions energy: -145.143 where: short stacking energy: -59.586 Base-Backbone interact. energy: -0.005 local terms energy: -67.074876 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -249.978865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.978865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.090659 (E_RNA) where: Base-Base interactions energy: -176.663 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.004 local terms energy: -73.423329 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -242.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.441941 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -67.695 Base-Backbone interact. energy: -0.046 local terms energy: -70.564636 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -238.292615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445841 (E_RNA) where: Base-Base interactions energy: -168.031 where: short stacking energy: -62.030 Base-Backbone interact. energy: -0.175 local terms energy: -70.240395 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -235.233713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.233713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.240093 (E_RNA) where: Base-Base interactions energy: -160.139 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.000 local terms energy: -75.100803 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -228.228207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.228207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.432661 (E_RNA) where: Base-Base interactions energy: -162.089 where: short stacking energy: -56.569 Base-Backbone interact. energy: -0.105 local terms energy: -66.237753 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -17.909 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -226.999599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.999599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.098919 (E_RNA) where: Base-Base interactions energy: -157.238 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.005 local terms energy: -69.856126 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -218.863356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.296695 (E_RNA) where: Base-Base interactions energy: -157.430 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.054 local terms energy: -61.813578 where: bonds (distance) C4'-P energy: -6.729 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -220.306434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.306434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378991 (E_RNA) where: Base-Base interactions energy: -154.178 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.125 local terms energy: -66.075395 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -213.719947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.719947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.153043 (E_RNA) where: Base-Base interactions energy: -148.636 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.167 local terms energy: -65.349696 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -211.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.242254 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -52.825 Base-Backbone interact. energy: -0.039 local terms energy: -69.371422 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -242.067620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.067620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.513925 (E_RNA) where: Base-Base interactions energy: -168.069 where: short stacking energy: -65.992 Base-Backbone interact. energy: -0.170 local terms energy: -74.275385 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -242.574933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.574933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.689263 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -64.741 Base-Backbone interact. energy: -0.114 local terms energy: -74.930399 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -237.742058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.835285 (E_RNA) where: Base-Base interactions energy: -161.237 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.002 local terms energy: -76.596019 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -240.120012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.120012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.275935 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.018 local terms energy: -81.326969 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -237.243120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.243120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.787779 (E_RNA) where: Base-Base interactions energy: -170.805 where: short stacking energy: -66.792 Base-Backbone interact. energy: 0.156 local terms energy: -67.138788 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -215.067612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.067612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.248168 (E_RNA) where: Base-Base interactions energy: -152.064 where: short stacking energy: -64.785 Base-Backbone interact. energy: -0.027 local terms energy: -63.156905 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -230.632343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.632343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.082397 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.099 local terms energy: -61.458777 where: bonds (distance) C4'-P energy: -8.360 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -221.698023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.698023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761228 (E_RNA) where: Base-Base interactions energy: -160.118 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.663 local terms energy: -60.979683 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -212.840114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.840114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333312 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -56.979 Base-Backbone interact. energy: -0.038 local terms energy: -55.181808 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -208.635619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.635619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.641315 (E_RNA) where: Base-Base interactions energy: -150.400 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.038 local terms energy: -58.203151 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -1.207 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -244.401065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.616640 (E_RNA) where: Base-Base interactions energy: -169.678 where: short stacking energy: -67.834 Base-Backbone interact. energy: -1.473 local terms energy: -73.466014 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -246.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.508907 (E_RNA) where: Base-Base interactions energy: -168.209 where: short stacking energy: -60.381 Base-Backbone interact. energy: 0.077 local terms energy: -78.376990 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -236.527321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.527321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021828 (E_RNA) where: Base-Base interactions energy: -164.840 where: short stacking energy: -66.034 Base-Backbone interact. energy: 0.148 local terms energy: -72.330246 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -236.885353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.885353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.987354 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.041 local terms energy: -79.497414 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -234.994870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.994870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.251391 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.004 local terms energy: -69.051473 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -228.376824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.396093 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -63.601 Base-Backbone interact. energy: -0.471 local terms energy: -71.096886 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -217.726007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.726007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.212893 (E_RNA) where: Base-Base interactions energy: -145.753 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.058 local terms energy: -72.401799 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -217.848754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.848754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.138116 (E_RNA) where: Base-Base interactions energy: -156.950 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.174 local terms energy: -61.014127 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -219.508358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.508358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.798248 (E_RNA) where: Base-Base interactions energy: -148.262 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.152 local terms energy: -71.384942 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -214.671229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.671229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.211169 (E_RNA) where: Base-Base interactions energy: -143.635 where: short stacking energy: -66.307 Base-Backbone interact. energy: -0.106 local terms energy: -71.469878 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -254.003169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.003169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.112824 (E_RNA) where: Base-Base interactions energy: -178.964 where: short stacking energy: -70.657 Base-Backbone interact. energy: -0.034 local terms energy: -75.114538 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -242.181915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.181915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.372998 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -60.410 Base-Backbone interact. energy: -0.306 local terms energy: -75.836061 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -238.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.700754 (E_RNA) where: Base-Base interactions energy: -167.407 where: short stacking energy: -63.932 Base-Backbone interact. energy: -0.893 local terms energy: -70.400419 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -18.826 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -229.355236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.355236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.611640 (E_RNA) where: Base-Base interactions energy: -162.681 where: short stacking energy: -58.824 Base-Backbone interact. energy: -0.004 local terms energy: -66.927184 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -238.443748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.443748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670943 (E_RNA) where: Base-Base interactions energy: -167.419 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.026 local terms energy: -71.226352 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -228.023363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.023363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.251533 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -61.264 Base-Backbone interact. energy: 1.519 local terms energy: -69.605561 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -222.153791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.153791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208370 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -58.196 Base-Backbone interact. energy: 1.924 local terms energy: -60.191594 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -224.495766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.495766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.569411 (E_RNA) where: Base-Base interactions energy: -150.198 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.051 local terms energy: -74.319821 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -222.165240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.165240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.293646 (E_RNA) where: Base-Base interactions energy: -158.734 where: short stacking energy: -60.436 Base-Backbone interact. energy: 1.591 local terms energy: -65.151271 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -214.647756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.647756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.884205 (E_RNA) where: Base-Base interactions energy: -146.280 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.040 local terms energy: -68.564396 where: bonds (distance) C4'-P energy: -9.088 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -250.788094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.788094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.006867 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -62.741 Base-Backbone interact. energy: -0.081 local terms energy: -72.586620 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -240.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.969553 (E_RNA) where: Base-Base interactions energy: -167.296 where: short stacking energy: -64.106 Base-Backbone interact. energy: -0.064 local terms energy: -73.610019 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -234.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.022410 (E_RNA) where: Base-Base interactions energy: -158.715 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.000 local terms energy: -76.306782 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -238.996404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.996404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043824 (E_RNA) where: Base-Base interactions energy: -163.563 where: short stacking energy: -69.686 Base-Backbone interact. energy: 1.719 local terms energy: -77.199413 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -227.467819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.467819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.779088 (E_RNA) where: Base-Base interactions energy: -155.897 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.002 local terms energy: -71.879903 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -226.453337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.453337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.092014 (E_RNA) where: Base-Base interactions energy: -161.721 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.061 local terms energy: -65.310448 where: bonds (distance) C4'-P energy: -7.776 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -229.848996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.848996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054855 (E_RNA) where: Base-Base interactions energy: -160.730 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.005 local terms energy: -69.319582 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -219.600129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.600129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.618938 (E_RNA) where: Base-Base interactions energy: -154.019 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.039 local terms energy: -65.560878 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -215.998642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.998642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152298 (E_RNA) where: Base-Base interactions energy: -145.283 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.224 local terms energy: -70.645115 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -214.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.190720 (E_RNA) where: Base-Base interactions energy: -149.253 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.001 local terms energy: -65.937284 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -248.930033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.930033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.982267 (E_RNA) where: Base-Base interactions energy: -172.335 where: short stacking energy: -67.760 Base-Backbone interact. energy: -0.001 local terms energy: -76.645918 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -232.703967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.703967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.538330 (E_RNA) where: Base-Base interactions energy: -158.613 where: short stacking energy: -66.336 Base-Backbone interact. energy: 0.143 local terms energy: -75.068526 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -244.283858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.283858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.591298 (E_RNA) where: Base-Base interactions energy: -176.567 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.332 local terms energy: -67.691749 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -229.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742931 (E_RNA) where: Base-Base interactions energy: -153.315 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.170 local terms energy: -76.257711 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -234.435693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.435693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469329 (E_RNA) where: Base-Base interactions energy: -158.765 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.002 local terms energy: -75.702170 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -226.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056652 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -68.729 Base-Backbone interact. energy: -0.007 local terms energy: -63.933449 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -20.122 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -218.961459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961459 (E_RNA) where: Base-Base interactions energy: -146.793 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.469 local terms energy: -71.700107 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -224.692272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.692272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.718462 (E_RNA) where: Base-Base interactions energy: -157.488 where: short stacking energy: -64.078 Base-Backbone interact. energy: -0.063 local terms energy: -67.167652 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -214.450095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.450095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.559954 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.121 local terms energy: -63.960772 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -208.531613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.531613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.872016 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -60.310 Base-Backbone interact. energy: -0.159 local terms energy: -57.686038 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -238.399991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.630126 (E_RNA) where: Base-Base interactions energy: -166.358 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.049 local terms energy: -72.222771 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -246.231531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.231531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.487572 (E_RNA) where: Base-Base interactions energy: -175.863 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.040 local terms energy: -70.584763 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -235.452873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.452873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.484595 (E_RNA) where: Base-Base interactions energy: -162.323 where: short stacking energy: -59.285 Base-Backbone interact. energy: -0.064 local terms energy: -73.098203 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -234.230193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.230193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289607 (E_RNA) where: Base-Base interactions energy: -163.923 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.193 local terms energy: -70.173286 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -11.376 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -225.996120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.996120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.359282 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -58.198 Base-Backbone interact. energy: -0.000 local terms energy: -75.776016 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -230.178574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.178574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.565627 (E_RNA) where: Base-Base interactions energy: -161.951 where: short stacking energy: -67.189 Base-Backbone interact. energy: -0.122 local terms energy: -68.492125 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -229.761264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.761264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.308251 (E_RNA) where: Base-Base interactions energy: -156.773 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.009 local terms energy: -73.526232 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -215.173618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.173618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.231371 (E_RNA) where: Base-Base interactions energy: -150.629 where: short stacking energy: -61.576 Base-Backbone interact. energy: -0.007 local terms energy: -64.595973 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -215.011769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.011769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.122509 (E_RNA) where: Base-Base interactions energy: -146.150 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.022 local terms energy: -68.950801 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -8.487 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -173.790089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.790089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.826477 (E_RNA) where: Base-Base interactions energy: -119.507 where: short stacking energy: -40.035 Base-Backbone interact. energy: -0.062 local terms energy: -54.257109 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -241.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.810203 (E_RNA) where: Base-Base interactions energy: -161.096 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.025 local terms energy: -80.689787 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -243.800082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.800082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882198 (E_RNA) where: Base-Base interactions energy: -165.495 where: short stacking energy: -64.184 Base-Backbone interact. energy: -0.623 local terms energy: -77.764281 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -247.545159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.545159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.587711 (E_RNA) where: Base-Base interactions energy: -177.092 where: short stacking energy: -69.086 Base-Backbone interact. energy: -0.003 local terms energy: -70.492038 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -236.807619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.807619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.863681 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -61.143 Base-Backbone interact. energy: 0.511 local terms energy: -73.324238 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -228.959013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.959013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.018616 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.513 local terms energy: -72.900246 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -227.821341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.821341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.116248 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.102 local terms energy: -81.582891 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -216.017031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.017031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146765 (E_RNA) where: Base-Base interactions energy: -151.588 where: short stacking energy: -65.755 Base-Backbone interact. energy: -0.031 local terms energy: -64.527785 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -211.444547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.444547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555489 (E_RNA) where: Base-Base interactions energy: -149.521 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.006 local terms energy: -62.028485 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -1.973 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -215.170935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.170935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.188826 (E_RNA) where: Base-Base interactions energy: -144.832 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.028 local terms energy: -70.328686 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -210.330418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.330418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506633 (E_RNA) where: Base-Base interactions energy: -159.620 where: short stacking energy: -57.807 Base-Backbone interact. energy: -0.093 local terms energy: -50.793283 where: bonds (distance) C4'-P energy: -8.082 bonds (distance) P-C4' energy: -8.981 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -244.970220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.970220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.970220 (E_RNA) where: Base-Base interactions energy: -165.597 where: short stacking energy: -72.978 Base-Backbone interact. energy: 0.186 local terms energy: -79.559278 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -238.298075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.298075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.530353 (E_RNA) where: Base-Base interactions energy: -162.943 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.032 local terms energy: -75.555808 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -18.240 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -240.291748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.291748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.564068 (E_RNA) where: Base-Base interactions energy: -162.052 where: short stacking energy: -69.744 Base-Backbone interact. energy: -0.013 local terms energy: -78.499322 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -238.219761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.219761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.774944 (E_RNA) where: Base-Base interactions energy: -172.578 where: short stacking energy: -60.632 Base-Backbone interact. energy: -0.004 local terms energy: -66.193062 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -230.572881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.572881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.747968 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -71.946 Base-Backbone interact. energy: -0.095 local terms energy: -71.905437 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -236.550733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.550733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.593647 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -63.498 Base-Backbone interact. energy: -0.211 local terms energy: -72.116567 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -222.934912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.934912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.524934 (E_RNA) where: Base-Base interactions energy: -152.316 where: short stacking energy: -69.313 Base-Backbone interact. energy: -0.010 local terms energy: -71.198192 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -220.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.849956 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -71.934 Base-Backbone interact. energy: -0.125 local terms energy: -63.971686 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -203.905733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.905733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.981883 (E_RNA) where: Base-Base interactions energy: -146.356 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.113 local terms energy: -57.513414 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -195.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.075634 (E_RNA) where: Base-Base interactions energy: -137.843 where: short stacking energy: -55.285 Base-Backbone interact. energy: -0.124 local terms energy: -58.108199 where: bonds (distance) C4'-P energy: -4.642 bonds (distance) P-C4' energy: -8.639 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -248.031190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.031190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.073716 (E_RNA) where: Base-Base interactions energy: -167.582 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.102 local terms energy: -80.389647 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -248.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.753185 (E_RNA) where: Base-Base interactions energy: -179.180 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.031 local terms energy: -69.541803 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -234.350046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.350046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.457069 (E_RNA) where: Base-Base interactions energy: -158.046 where: short stacking energy: -62.068 Base-Backbone interact. energy: -0.119 local terms energy: -76.292110 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -243.633019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.633019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.733179 (E_RNA) where: Base-Base interactions energy: -180.753 where: short stacking energy: -69.980 Base-Backbone interact. energy: -0.093 local terms energy: -62.887283 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -236.942828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.942828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052863 (E_RNA) where: Base-Base interactions energy: -162.880 where: short stacking energy: -69.078 Base-Backbone interact. energy: -0.072 local terms energy: -74.101287 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -229.283686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358880 (E_RNA) where: Base-Base interactions energy: -155.242 where: short stacking energy: -61.571 Base-Backbone interact. energy: -0.175 local terms energy: -73.941956 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -218.708181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.708181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957465 (E_RNA) where: Base-Base interactions energy: -151.497 where: short stacking energy: -66.068 Base-Backbone interact. energy: -0.003 local terms energy: -67.457245 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -220.825221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.825221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.062986 (E_RNA) where: Base-Base interactions energy: -152.433 where: short stacking energy: -61.459 Base-Backbone interact. energy: -0.012 local terms energy: -68.618112 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -218.340065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.340065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.424771 (E_RNA) where: Base-Base interactions energy: -151.778 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.236 local terms energy: -66.411506 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -202.318956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.318956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.474768 (E_RNA) where: Base-Base interactions energy: -138.730 where: short stacking energy: -48.986 Base-Backbone interact. energy: -0.001 local terms energy: -63.743569 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -244.757356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.757356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.757356 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.128 local terms energy: -73.482615 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -241.559105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.559105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.562657 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.042 local terms energy: -75.916805 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -236.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.374917 (E_RNA) where: Base-Base interactions energy: -163.543 where: short stacking energy: -65.005 Base-Backbone interact. energy: -0.003 local terms energy: -72.829757 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -238.316948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.316948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.527394 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -61.956 Base-Backbone interact. energy: -0.004 local terms energy: -72.354753 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -238.690148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.690148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919406 (E_RNA) where: Base-Base interactions energy: -171.552 where: short stacking energy: -64.290 Base-Backbone interact. energy: -0.111 local terms energy: -67.256050 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -225.714319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.714319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.951259 (E_RNA) where: Base-Base interactions energy: -158.133 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.020 local terms energy: -67.798511 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -221.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.680615 (E_RNA) where: Base-Base interactions energy: -152.250 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.001 local terms energy: -69.429718 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -223.209713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.209713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.491351 (E_RNA) where: Base-Base interactions energy: -156.040 where: short stacking energy: -57.736 Base-Backbone interact. energy: -0.727 local terms energy: -66.723536 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -11.175 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -218.705098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.705098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.766339 (E_RNA) where: Base-Base interactions energy: -155.187 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.013 local terms energy: -63.566893 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -7.272 tors. eta vs tors. theta energy: -17.733 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -213.837248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.930099 (E_RNA) where: Base-Base interactions energy: -157.239 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.063 local terms energy: -56.628440 where: bonds (distance) C4'-P energy: -6.944 bonds (distance) P-C4' energy: -10.244 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -245.558828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.558828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.629252 (E_RNA) where: Base-Base interactions energy: -170.717 where: short stacking energy: -68.782 Base-Backbone interact. energy: -0.003 local terms energy: -74.909783 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -240.220292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.220292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.328541 (E_RNA) where: Base-Base interactions energy: -173.829 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.009 local terms energy: -66.490511 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -19.837 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -242.055839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.055839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.099103 (E_RNA) where: Base-Base interactions energy: -174.092 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.110 local terms energy: -67.897674 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -241.428022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.428022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.579725 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.145 local terms energy: -73.425152 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -240.701012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.701012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.758031 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.061 local terms energy: -81.952412 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -21.384 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -230.202722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.202722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.202722 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.125 local terms energy: -70.800383 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -217.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382840 (E_RNA) where: Base-Base interactions energy: -152.546 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.001 local terms energy: -64.835996 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -12.386 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -220.900872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.900872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.174650 (E_RNA) where: Base-Base interactions energy: -155.769 where: short stacking energy: -59.065 Base-Backbone interact. energy: 4.018 local terms energy: -69.423644 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -221.982508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.982508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203633 (E_RNA) where: Base-Base interactions energy: -152.724 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.110 local terms energy: -69.369680 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -216.661027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.661027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.822307 (E_RNA) where: Base-Base interactions energy: -150.345 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.014 local terms energy: -66.463097 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -242.760254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.760254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.769335 (E_RNA) where: Base-Base interactions energy: -161.684 where: short stacking energy: -67.123 Base-Backbone interact. energy: -0.219 local terms energy: -80.866349 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -243.545741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.545741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.777843 (E_RNA) where: Base-Base interactions energy: -167.324 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.021 local terms energy: -76.432909 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -234.400216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.400216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.585997 (E_RNA) where: Base-Base interactions energy: -157.504 where: short stacking energy: -65.574 Base-Backbone interact. energy: -0.109 local terms energy: -76.972962 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -232.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.760641 (E_RNA) where: Base-Base interactions energy: -154.393 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.026 local terms energy: -78.341819 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -233.116752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.116752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.341147 (E_RNA) where: Base-Base interactions energy: -156.209 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.019 local terms energy: -77.112988 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -227.201221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.385831 (E_RNA) where: Base-Base interactions energy: -165.086 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.023 local terms energy: -62.276879 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -215.999310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.999310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.506679 (E_RNA) where: Base-Base interactions energy: -145.678 where: short stacking energy: -59.519 Base-Backbone interact. energy: -0.124 local terms energy: -70.705059 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -214.699504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.699504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.745014 (E_RNA) where: Base-Base interactions energy: -146.486 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.558 local terms energy: -67.701386 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -212.009181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.116842 (E_RNA) where: Base-Base interactions energy: -143.574 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.129 local terms energy: -68.414051 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -222.732834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.732834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910469 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -63.292 Base-Backbone interact. energy: -0.188 local terms energy: -70.759421 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -247.427567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.427567 (E_RNA) where: Base-Base interactions energy: -163.454 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.036 local terms energy: -83.938082 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -244.767145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.767145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.295630 (E_RNA) where: Base-Base interactions energy: -172.134 where: short stacking energy: -70.212 Base-Backbone interact. energy: -0.022 local terms energy: -73.140279 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -240.313484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.313484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611157 (E_RNA) where: Base-Base interactions energy: -173.558 where: short stacking energy: -74.317 Base-Backbone interact. energy: -0.031 local terms energy: -67.022299 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -239.801076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.801076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.919776 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.006 local terms energy: -76.623654 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -235.656145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.656145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.828989 (E_RNA) where: Base-Base interactions energy: -159.315 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.072 local terms energy: -76.442002 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -225.705070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.767445 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.058 local terms energy: -76.163512 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -226.669146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.669146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.749261 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -59.246 Base-Backbone interact. energy: -0.005 local terms energy: -56.583930 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -4.681 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -221.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.466535 (E_RNA) where: Base-Base interactions energy: -148.865 where: short stacking energy: -56.944 Base-Backbone interact. energy: -0.134 local terms energy: -72.467674 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -226.701046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.701046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.749944 (E_RNA) where: Base-Base interactions energy: -154.643 where: short stacking energy: -64.914 Base-Backbone interact. energy: -0.335 local terms energy: -71.771845 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -213.793564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.793564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160076 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -53.232 Base-Backbone interact. energy: -0.117 local terms energy: -70.069121 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -253.409462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.409462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.490383 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -64.753 Base-Backbone interact. energy: -0.314 local terms energy: -76.118407 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -248.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.583116 (E_RNA) where: Base-Base interactions energy: -166.733 where: short stacking energy: -74.049 Base-Backbone interact. energy: -0.132 local terms energy: -81.718444 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -236.168552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168552 (E_RNA) where: Base-Base interactions energy: -165.842 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.037 local terms energy: -70.289873 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -233.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.702770 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.188 local terms energy: -75.489561 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -226.203860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.203860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.512702 (E_RNA) where: Base-Base interactions energy: -157.195 where: short stacking energy: -62.283 Base-Backbone interact. energy: -0.054 local terms energy: -69.263030 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -230.485737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.485737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.766132 (E_RNA) where: Base-Base interactions energy: -164.763 where: short stacking energy: -60.984 Base-Backbone interact. energy: -0.090 local terms energy: -65.912524 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -220.990590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.990590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.057843 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -65.068 Base-Backbone interact. energy: -0.009 local terms energy: -68.313167 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -17.833 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -216.414218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.414218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.472883 (E_RNA) where: Base-Base interactions energy: -153.592 where: short stacking energy: -59.614 Base-Backbone interact. energy: 1.063 local terms energy: -63.944469 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -223.747177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.747177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.852455 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.089 local terms energy: -69.306304 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -208.774624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.774624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.313840 (E_RNA) where: Base-Base interactions energy: -139.801 where: short stacking energy: -57.698 Base-Backbone interact. energy: -0.137 local terms energy: -69.376613 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -245.832610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.832610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043309 (E_RNA) where: Base-Base interactions energy: -163.890 where: short stacking energy: -72.110 Base-Backbone interact. energy: -0.004 local terms energy: -82.149199 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -239.756459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.756459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.861538 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.006 local terms energy: -77.399497 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -241.605755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.605755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.564585 (E_RNA) where: Base-Base interactions energy: -165.207 where: short stacking energy: -61.459 Base-Backbone interact. energy: -0.769 local terms energy: -76.588075 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -236.611576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.611576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.724310 (E_RNA) where: Base-Base interactions energy: -171.158 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.052 local terms energy: -65.514585 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -239.388569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.388569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.569912 (E_RNA) where: Base-Base interactions energy: -177.503 where: short stacking energy: -64.151 Base-Backbone interact. energy: -0.064 local terms energy: -62.002519 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -230.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.171934 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.202 local terms energy: -67.218610 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -221.674697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.674697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.825759 (E_RNA) where: Base-Base interactions energy: -153.076 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.751 local terms energy: -67.998993 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -10.779 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -217.519937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.519937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.543530 (E_RNA) where: Base-Base interactions energy: -155.521 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.806 local terms energy: -61.216153 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -216.570446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.644316 (E_RNA) where: Base-Base interactions energy: -141.177 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.088 local terms energy: -75.379513 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -218.545853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.545853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.242508 (E_RNA) where: Base-Base interactions energy: -156.660 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.106 local terms energy: -62.476721 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -245.268533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.268533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.324221 (E_RNA) where: Base-Base interactions energy: -172.099 where: short stacking energy: -78.918 Base-Backbone interact. energy: -0.001 local terms energy: -73.223312 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -240.704670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.704670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859431 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.015 local terms energy: -81.883961 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -232.501865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.501865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.523190 (E_RNA) where: Base-Base interactions energy: -157.763 where: short stacking energy: -64.720 Base-Backbone interact. energy: -0.031 local terms energy: -74.728921 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -229.797583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.797583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.269822 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.042 local terms energy: -66.494251 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -233.591546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.591546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.071169 (E_RNA) where: Base-Base interactions energy: -162.719 where: short stacking energy: -69.877 Base-Backbone interact. energy: -0.513 local terms energy: -70.839070 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -223.563420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.563420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625416 (E_RNA) where: Base-Base interactions energy: -154.848 where: short stacking energy: -64.388 Base-Backbone interact. energy: -0.077 local terms energy: -68.699840 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -230.901593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.901593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.493796 (E_RNA) where: Base-Base interactions energy: -150.908 where: short stacking energy: -60.018 Base-Backbone interact. energy: -0.076 local terms energy: -80.510108 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -220.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.908352 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -60.239 Base-Backbone interact. energy: -0.041 local terms energy: -72.861323 where: bonds (distance) C4'-P energy: -11.555 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -216.314675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.314675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.373232 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -58.971 Base-Backbone interact. energy: -0.011 local terms energy: -71.786057 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -22.393 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -214.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.028758 (E_RNA) where: Base-Base interactions energy: -151.065 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.018 local terms energy: -63.945736 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -248.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.411517 (E_RNA) where: Base-Base interactions energy: -168.766 where: short stacking energy: -70.035 Base-Backbone interact. energy: -0.001 local terms energy: -79.644712 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -238.799871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.821304 (E_RNA) where: Base-Base interactions energy: -172.430 where: short stacking energy: -68.137 Base-Backbone interact. energy: -0.437 local terms energy: -65.954051 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -241.809975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.955436 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.058 local terms energy: -76.881879 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -244.933513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.933513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.141440 (E_RNA) where: Base-Base interactions energy: -174.983 where: short stacking energy: -56.948 Base-Backbone interact. energy: -0.955 local terms energy: -69.203877 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -15.092 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -231.821778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.821778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.854788 (E_RNA) where: Base-Base interactions energy: -161.023 where: short stacking energy: -69.105 Base-Backbone interact. energy: -0.091 local terms energy: -70.740575 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -232.289058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.289058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.325220 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.174 local terms energy: -71.284163 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -230.363692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.436620 (E_RNA) where: Base-Base interactions energy: -157.994 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.704 local terms energy: -71.737962 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -10.751 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -219.709299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.709299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709299 (E_RNA) where: Base-Base interactions energy: -150.887 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.015 local terms energy: -68.806402 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -212.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298674 (E_RNA) where: Base-Base interactions energy: -148.750 where: short stacking energy: -56.163 Base-Backbone interact. energy: 2.173 local terms energy: -65.721792 where: bonds (distance) C4'-P energy: -9.845 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -201.564343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.564343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.799068 (E_RNA) where: Base-Base interactions energy: -144.056 where: short stacking energy: -50.370 Base-Backbone interact. energy: 0.927 local terms energy: -58.670144 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -8.697 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -246.856274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.856274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.866635 (E_RNA) where: Base-Base interactions energy: -166.891 where: short stacking energy: -68.320 Base-Backbone interact. energy: -0.099 local terms energy: -79.877457 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -245.545192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.545192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.012611 (E_RNA) where: Base-Base interactions energy: -173.012 where: short stacking energy: -63.579 Base-Backbone interact. energy: -0.086 local terms energy: -72.915308 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -234.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.954482 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.112 local terms energy: -69.277487 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -229.077597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659237 (E_RNA) where: Base-Base interactions energy: -157.330 where: short stacking energy: -61.985 Base-Backbone interact. energy: -0.004 local terms energy: -72.324655 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -8.994 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -231.240893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.240893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471265 (E_RNA) where: Base-Base interactions energy: -158.046 where: short stacking energy: -66.901 Base-Backbone interact. energy: -0.024 local terms energy: -73.400770 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -223.588384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.763812 (E_RNA) where: Base-Base interactions energy: -148.192 where: short stacking energy: -58.838 Base-Backbone interact. energy: -0.006 local terms energy: -75.565860 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -222.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252344 (E_RNA) where: Base-Base interactions energy: -167.179 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.778 local terms energy: -55.295986 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -214.964812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.964812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092447 (E_RNA) where: Base-Base interactions energy: -145.090 where: short stacking energy: -59.352 Base-Backbone interact. energy: -0.003 local terms energy: -69.999857 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -219.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.166998 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.473 local terms energy: -59.070339 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -202.938853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.938853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.029181 (E_RNA) where: Base-Base interactions energy: -145.740 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.057 local terms energy: -57.232463 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -242.965651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.965651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126345 (E_RNA) where: Base-Base interactions energy: -163.548 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.073 local terms energy: -79.505552 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -240.650743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.650743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.755092 (E_RNA) where: Base-Base interactions energy: -166.215 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.000 local terms energy: -74.540176 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -241.033654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.033654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055582 (E_RNA) where: Base-Base interactions energy: -167.096 where: short stacking energy: -60.895 Base-Backbone interact. energy: -0.023 local terms energy: -73.937087 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -236.269090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.269090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.512119 (E_RNA) where: Base-Base interactions energy: -167.254 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.777 local terms energy: -68.480232 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -234.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692454 (E_RNA) where: Base-Base interactions energy: -161.713 where: short stacking energy: -68.335 Base-Backbone interact. energy: -0.114 local terms energy: -72.865447 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -232.493988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.493988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800808 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.024 local terms energy: -75.888210 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -229.700859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.700859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.782611 (E_RNA) where: Base-Base interactions energy: -160.607 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.093 local terms energy: -69.082803 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -222.421324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.421324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577210 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.131 local terms energy: -63.003121 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -204.605076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.605076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.771350 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -51.868 Base-Backbone interact. energy: -0.082 local terms energy: -59.846250 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -210.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.850493 (E_RNA) where: Base-Base interactions energy: -145.264 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.006 local terms energy: -65.581107 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -250.487476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.487476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.605361 (E_RNA) where: Base-Base interactions energy: -179.674 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.137 local terms energy: -70.794775 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -241.679010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.766190 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -67.171 Base-Backbone interact. energy: -0.005 local terms energy: -80.271523 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -21.092 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -239.900819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.900819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.117449 (E_RNA) where: Base-Base interactions energy: -166.231 where: short stacking energy: -73.643 Base-Backbone interact. energy: -0.010 local terms energy: -73.876457 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -10.973 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -240.473264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.473264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.758383 (E_RNA) where: Base-Base interactions energy: -159.419 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.042 local terms energy: -81.297698 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -22.027 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -232.446180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.446180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.997472 (E_RNA) where: Base-Base interactions energy: -156.573 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.083 local terms energy: -76.341606 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -227.299958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.540510 (E_RNA) where: Base-Base interactions energy: -157.156 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.085 local terms energy: -70.299837 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -226.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245946 (E_RNA) where: Base-Base interactions energy: -157.919 where: short stacking energy: -64.660 Base-Backbone interact. energy: -0.105 local terms energy: -69.221508 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -12.034 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -216.654020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.654020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829139 (E_RNA) where: Base-Base interactions energy: -148.432 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.000 local terms energy: -68.397019 where: bonds (distance) C4'-P energy: -7.069 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -221.212954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.212954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.572155 (E_RNA) where: Base-Base interactions energy: -150.636 where: short stacking energy: -59.498 Base-Backbone interact. energy: 1.482 local terms energy: -72.417698 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -211.729624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.729624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.022983 (E_RNA) where: Base-Base interactions energy: -143.105 where: short stacking energy: -66.645 Base-Backbone interact. energy: -0.064 local terms energy: -68.854217 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -252.232422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.232422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.314137 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -71.019 Base-Backbone interact. energy: -0.066 local terms energy: -70.763599 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -249.506871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.506871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.643089 (E_RNA) where: Base-Base interactions energy: -173.686 where: short stacking energy: -56.699 Base-Backbone interact. energy: -0.142 local terms energy: -75.814971 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -247.346287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.346287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.408473 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -64.439 Base-Backbone interact. energy: -0.048 local terms energy: -74.551786 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -242.931607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.931607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.080280 (E_RNA) where: Base-Base interactions energy: -176.136 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.079 local terms energy: -66.865292 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -230.149994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.149994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258009 (E_RNA) where: Base-Base interactions energy: -157.465 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.289 local terms energy: -72.503537 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -220.548036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.548036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.653234 (E_RNA) where: Base-Base interactions energy: -148.809 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.166 local terms energy: -71.677410 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -225.045049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.045049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.305131 (E_RNA) where: Base-Base interactions energy: -155.877 where: short stacking energy: -65.105 Base-Backbone interact. energy: -1.229 local terms energy: -68.199230 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -221.132231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.132231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.253215 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -60.621 Base-Backbone interact. energy: 0.139 local terms energy: -64.630175 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -10.290 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -224.915361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.018863 (E_RNA) where: Base-Base interactions energy: -157.400 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.003 local terms energy: -67.615654 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -17.103 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -211.608705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.608705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.691243 (E_RNA) where: Base-Base interactions energy: -143.697 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.032 local terms energy: -67.962738 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -250.121121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.121121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.370325 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.231 local terms energy: -71.911867 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -5.527 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -243.896102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.896102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.029994 (E_RNA) where: Base-Base interactions energy: -177.859 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.100 local terms energy: -66.071498 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -248.456890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.456890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516227 (E_RNA) where: Base-Base interactions energy: -178.590 where: short stacking energy: -68.686 Base-Backbone interact. energy: -0.122 local terms energy: -69.804781 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -243.465558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.465558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465558 (E_RNA) where: Base-Base interactions energy: -180.165 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.239 local terms energy: -63.061309 where: bonds (distance) C4'-P energy: -6.374 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -228.127036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.127036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.349320 (E_RNA) where: Base-Base interactions energy: -157.059 where: short stacking energy: -59.715 Base-Backbone interact. energy: -0.017 local terms energy: -71.273252 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -8.511 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -233.386387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.386387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.466354 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.006 local terms energy: -80.061383 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -222.890095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.890095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.890095 (E_RNA) where: Base-Base interactions energy: -152.271 where: short stacking energy: -60.650 Base-Backbone interact. energy: -0.000 local terms energy: -70.618265 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -221.689619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.822095 (E_RNA) where: Base-Base interactions energy: -149.721 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.288 local terms energy: -71.812798 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -213.709042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.709042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.918698 (E_RNA) where: Base-Base interactions energy: -146.162 where: short stacking energy: -60.226 Base-Backbone interact. energy: -0.125 local terms energy: -67.631114 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -205.899990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.501922 (E_RNA) where: Base-Base interactions energy: -147.077 where: short stacking energy: -61.046 Base-Backbone interact. energy: -0.155 local terms energy: -59.270373 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -8.653 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -248.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.714227 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -75.907 Base-Backbone interact. energy: -0.001 local terms energy: -73.520466 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -249.215521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.288008 (E_RNA) where: Base-Base interactions energy: -175.925 where: short stacking energy: -64.190 Base-Backbone interact. energy: -1.079 local terms energy: -72.283235 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -246.611362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.611362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.682835 (E_RNA) where: Base-Base interactions energy: -167.007 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.113 local terms energy: -79.563293 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -239.875966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.875966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.435980 (E_RNA) where: Base-Base interactions energy: -158.764 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.225 local terms energy: -81.446147 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -222.792216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.792216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.906382 (E_RNA) where: Base-Base interactions energy: -161.075 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.179 local terms energy: -61.651609 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -221.859128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.859128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.156377 (E_RNA) where: Base-Base interactions energy: -152.136 where: short stacking energy: -60.749 Base-Backbone interact. energy: -0.022 local terms energy: -69.998504 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -220.787137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.787137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.027953 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -59.629 Base-Backbone interact. energy: -0.006 local terms energy: -72.143224 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -228.757044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.757044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.881067 (E_RNA) where: Base-Base interactions energy: -160.965 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.139 local terms energy: -67.777884 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -206.206265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.206265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.234254 (E_RNA) where: Base-Base interactions energy: -138.126 where: short stacking energy: -49.639 Base-Backbone interact. energy: -0.573 local terms energy: -67.534666 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -205.553078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.553078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.807038 (E_RNA) where: Base-Base interactions energy: -140.091 where: short stacking energy: -55.587 Base-Backbone interact. energy: -0.167 local terms energy: -65.548894 where: bonds (distance) C4'-P energy: -5.910 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -247.237692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.237692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.303894 (E_RNA) where: Base-Base interactions energy: -168.918 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.022 local terms energy: -78.363713 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -239.927430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.927430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.145472 (E_RNA) where: Base-Base interactions energy: -164.444 where: short stacking energy: -62.899 Base-Backbone interact. energy: -0.001 local terms energy: -75.700265 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -246.140293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.140293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.183486 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.056 local terms energy: -74.989900 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.403 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -236.255977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.255977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354538 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.011 local terms energy: -74.378241 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -234.056016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.056016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305795 (E_RNA) where: Base-Base interactions energy: -162.434 where: short stacking energy: -68.187 Base-Backbone interact. energy: -0.454 local terms energy: -71.417706 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -229.436329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.565628 (E_RNA) where: Base-Base interactions energy: -168.649 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.078 local terms energy: -60.839152 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -11.146 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -225.554369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.554369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640042 (E_RNA) where: Base-Base interactions energy: -155.817 where: short stacking energy: -59.078 Base-Backbone interact. energy: -0.146 local terms energy: -69.677210 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -11.268 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -221.961960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.961960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.040893 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.240 local terms energy: -62.023825 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -1.138 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -202.993712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.993712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.494314 (E_RNA) where: Base-Base interactions energy: -144.656 where: short stacking energy: -53.857 Base-Backbone interact. energy: 0.558 local terms energy: -59.396171 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -213.564861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.564861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.434411 (E_RNA) where: Base-Base interactions energy: -153.603 where: short stacking energy: -57.105 Base-Backbone interact. energy: -0.694 local terms energy: -60.137466 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -241.980500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.980500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.029453 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.001 local terms energy: -70.153221 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -245.805091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.805091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.017668 (E_RNA) where: Base-Base interactions energy: -173.740 where: short stacking energy: -66.240 Base-Backbone interact. energy: -0.013 local terms energy: -72.264691 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -242.265950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.265950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.309403 (E_RNA) where: Base-Base interactions energy: -160.506 where: short stacking energy: -63.633 Base-Backbone interact. energy: -0.099 local terms energy: -81.704578 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -234.682185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.793801 (E_RNA) where: Base-Base interactions energy: -162.516 where: short stacking energy: -71.437 Base-Backbone interact. energy: -0.062 local terms energy: -72.215557 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -230.441130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.467196 (E_RNA) where: Base-Base interactions energy: -165.598 where: short stacking energy: -66.218 Base-Backbone interact. energy: 0.006 local terms energy: -64.875430 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -10.387 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -233.033090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.033090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.161724 (E_RNA) where: Base-Base interactions energy: -162.813 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.262 local terms energy: -70.086723 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -221.428260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.428260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624337 (E_RNA) where: Base-Base interactions energy: -154.240 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.048 local terms energy: -67.336448 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -217.614659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.614659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.029329 (E_RNA) where: Base-Base interactions energy: -141.272 where: short stacking energy: -62.719 Base-Backbone interact. energy: -0.296 local terms energy: -76.461388 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -220.376808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.376808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.603624 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.037 local terms energy: -69.888104 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -217.126200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.126200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.431606 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.106 local terms energy: -70.665211 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -9.822 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -248.864679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.864679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.916091 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -62.024 Base-Backbone interact. energy: -0.094 local terms energy: -67.185901 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -241.693742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.693742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.497823 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -67.568 Base-Backbone interact. energy: 0.729 local terms energy: -81.796697 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -240.245378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.245378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.397333 (E_RNA) where: Base-Base interactions energy: -172.099 where: short stacking energy: -70.077 Base-Backbone interact. energy: 0.624 local terms energy: -68.922691 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -15.972 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -236.292658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.292658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.329096 (E_RNA) where: Base-Base interactions energy: -165.991 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.465 local terms energy: -69.873687 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -237.756681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.756681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.852640 (E_RNA) where: Base-Base interactions energy: -165.982 where: short stacking energy: -67.393 Base-Backbone interact. energy: -1.395 local terms energy: -70.475332 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -225.696772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.696772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.739236 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.043 local terms energy: -77.932613 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -226.658080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.830700 (E_RNA) where: Base-Base interactions energy: -159.790 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.145 local terms energy: -66.895629 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -11.083 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -213.187518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.187518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.627677 (E_RNA) where: Base-Base interactions energy: -154.281 where: short stacking energy: -55.718 Base-Backbone interact. energy: -0.046 local terms energy: -59.300083 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -9.722 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -15.407 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -205.684512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969181 (E_RNA) where: Base-Base interactions energy: -142.574 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.006 local terms energy: -63.388561 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -218.851150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.851150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189241 (E_RNA) where: Base-Base interactions energy: -163.400 where: short stacking energy: -58.015 Base-Backbone interact. energy: -0.032 local terms energy: -55.757218 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -1.268 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -250.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.831380 (E_RNA) where: Base-Base interactions energy: -183.995 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.035 local terms energy: -66.801659 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -239.451470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.671810 (E_RNA) where: Base-Base interactions energy: -164.472 where: short stacking energy: -66.966 Base-Backbone interact. energy: -0.001 local terms energy: -75.198379 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -238.259510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.259510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.684135 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.003 local terms energy: -76.303079 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -234.314573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.314573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.352691 (E_RNA) where: Base-Base interactions energy: -157.319 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.067 local terms energy: -76.966454 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -228.384488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.384488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.719775 (E_RNA) where: Base-Base interactions energy: -149.329 where: short stacking energy: -66.858 Base-Backbone interact. energy: 0.478 local terms energy: -79.868917 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -223.354893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.354893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.387016 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.124 local terms energy: -71.332364 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -218.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.559087 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.924 local terms energy: -67.902169 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -215.363150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.363150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.412980 (E_RNA) where: Base-Base interactions energy: -139.578 where: short stacking energy: -58.872 Base-Backbone interact. energy: -0.001 local terms energy: -75.833424 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -216.276173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.276173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.278034 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.277 local terms energy: -63.883592 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -208.914444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.914444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.014575 (E_RNA) where: Base-Base interactions energy: -150.320 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.163 local terms energy: -58.530983 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -249.676960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.676960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.898712 (E_RNA) where: Base-Base interactions energy: -183.055 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.145 local terms energy: -66.699126 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -244.403672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.403672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.477469 (E_RNA) where: Base-Base interactions energy: -172.385 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.014 local terms energy: -72.078835 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -239.239994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.239994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.773656 (E_RNA) where: Base-Base interactions energy: -167.238 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.541 local terms energy: -71.994846 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -18.467 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -231.871565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.871565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.901285 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -68.592 Base-Backbone interact. energy: 1.482 local terms energy: -72.471114 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -227.265089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.265089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.290559 (E_RNA) where: Base-Base interactions energy: -156.218 where: short stacking energy: -62.003 Base-Backbone interact. energy: -1.883 local terms energy: -69.190140 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -233.516826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578968 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -59.117 Base-Backbone interact. energy: -0.143 local terms energy: -70.538946 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -227.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.573119 (E_RNA) where: Base-Base interactions energy: -155.160 where: short stacking energy: -67.158 Base-Backbone interact. energy: -0.446 local terms energy: -71.967367 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -225.945955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.945955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.298976 (E_RNA) where: Base-Base interactions energy: -163.520 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.030 local terms energy: -62.748603 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -206.783070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.783070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.852559 (E_RNA) where: Base-Base interactions energy: -139.195 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.739 local terms energy: -66.918591 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -212.256641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.256641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.898079 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -56.300 Base-Backbone interact. energy: -1.211 local terms energy: -59.890353 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -245.945871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.945871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.069204 (E_RNA) where: Base-Base interactions energy: -174.928 where: short stacking energy: -67.584 Base-Backbone interact. energy: -0.137 local terms energy: -71.003707 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -241.094982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.127940 (E_RNA) where: Base-Base interactions energy: -162.067 where: short stacking energy: -63.521 Base-Backbone interact. energy: -0.401 local terms energy: -78.660099 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -234.802916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.802916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886273 (E_RNA) where: Base-Base interactions energy: -167.278 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.845 local terms energy: -66.762781 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -240.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.402470 (E_RNA) where: Base-Base interactions energy: -169.308 where: short stacking energy: -71.182 Base-Backbone interact. energy: 0.138 local terms energy: -71.233081 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -18.238 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -232.473168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.537490 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.277 local terms energy: -79.661609 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -231.664669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.664669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.158232 (E_RNA) where: Base-Base interactions energy: -158.228 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.012 local terms energy: -73.918052 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -221.357119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.607144 (E_RNA) where: Base-Base interactions energy: -152.536 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.089 local terms energy: -68.982417 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -221.255713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.255713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.390305 (E_RNA) where: Base-Base interactions energy: -145.628 where: short stacking energy: -67.930 Base-Backbone interact. energy: -0.011 local terms energy: -75.751242 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -221.599667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.599667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.636366 (E_RNA) where: Base-Base interactions energy: -151.657 where: short stacking energy: -63.352 Base-Backbone interact. energy: -0.003 local terms energy: -69.976861 where: bonds (distance) C4'-P energy: -9.474 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -216.577333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.577333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.891295 (E_RNA) where: Base-Base interactions energy: -146.165 where: short stacking energy: -58.291 Base-Backbone interact. energy: -0.036 local terms energy: -70.689951 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -242.736572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824290 (E_RNA) where: Base-Base interactions energy: -166.324 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.717 local terms energy: -75.783375 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -241.781455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.781455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.838586 (E_RNA) where: Base-Base interactions energy: -174.868 where: short stacking energy: -65.324 Base-Backbone interact. energy: -0.488 local terms energy: -66.482711 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -240.767533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.767533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859718 (E_RNA) where: Base-Base interactions energy: -163.936 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.196 local terms energy: -76.727727 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -226.815890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.815890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.882302 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.043 local terms energy: -73.968047 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -223.046137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.093710 (E_RNA) where: Base-Base interactions energy: -149.492 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.078 local terms energy: -73.523557 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -228.645551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.645551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.837150 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.177 local terms energy: -73.057365 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -221.464746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.464746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468169 (E_RNA) where: Base-Base interactions energy: -148.928 where: short stacking energy: -60.382 Base-Backbone interact. energy: -0.219 local terms energy: -72.321063 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -222.365814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.365814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536764 (E_RNA) where: Base-Base interactions energy: -155.799 where: short stacking energy: -59.721 Base-Backbone interact. energy: -0.032 local terms energy: -66.705966 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -14.694 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -211.135198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.772298 (E_RNA) where: Base-Base interactions energy: -148.814 where: short stacking energy: -64.199 Base-Backbone interact. energy: -0.097 local terms energy: -62.861328 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -209.087553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.087553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.211271 (E_RNA) where: Base-Base interactions energy: -144.269 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.014 local terms energy: -64.927940 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -246.133082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.133082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.138963 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.001 local terms energy: -78.445448 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -247.343607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.471956 (E_RNA) where: Base-Base interactions energy: -179.755 where: short stacking energy: -70.162 Base-Backbone interact. energy: -0.101 local terms energy: -67.615465 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -19.065 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -242.826389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.021839 (E_RNA) where: Base-Base interactions energy: -166.618 where: short stacking energy: -74.641 Base-Backbone interact. energy: -0.002 local terms energy: -76.402434 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -237.564627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.564627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734731 (E_RNA) where: Base-Base interactions energy: -164.023 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.069 local terms energy: -73.642201 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -9.540 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -227.567035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.567035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781330 (E_RNA) where: Base-Base interactions energy: -151.985 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.122 local terms energy: -75.674443 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -228.127123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.127123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.349078 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -63.957 Base-Backbone interact. energy: -0.040 local terms energy: -71.180224 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -11.253 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -226.359281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.359281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.636707 (E_RNA) where: Base-Base interactions energy: -158.156 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.002 local terms energy: -68.479095 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -216.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.524903 (E_RNA) where: Base-Base interactions energy: -146.219 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.427 local terms energy: -69.878850 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -214.647629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.647629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.400820 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.003 local terms energy: -70.989516 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -206.169643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.169643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.328983 (E_RNA) where: Base-Base interactions energy: -142.154 where: short stacking energy: -58.722 Base-Backbone interact. energy: -0.072 local terms energy: -64.103151 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -251.444134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.444134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.636638 (E_RNA) where: Base-Base interactions energy: -173.989 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.336 local terms energy: -77.312109 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -239.692579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.692579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.894345 (E_RNA) where: Base-Base interactions energy: -157.648 where: short stacking energy: -64.545 Base-Backbone interact. energy: -0.020 local terms energy: -82.225979 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -242.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.805242 (E_RNA) where: Base-Base interactions energy: -161.839 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.006 local terms energy: -80.960520 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -239.682670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.682670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.882352 (E_RNA) where: Base-Base interactions energy: -173.143 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.101 local terms energy: -66.638056 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -229.156021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.156021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.361607 (E_RNA) where: Base-Base interactions energy: -155.558 where: short stacking energy: -64.453 Base-Backbone interact. energy: -0.001 local terms energy: -73.802225 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -218.351004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.351004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767651 (E_RNA) where: Base-Base interactions energy: -153.359 where: short stacking energy: -54.151 Base-Backbone interact. energy: -0.087 local terms energy: -65.321862 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -224.147748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.147748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171230 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.006 local terms energy: -68.587052 where: bonds (distance) C4'-P energy: -10.100 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -216.506085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.506085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.580553 (E_RNA) where: Base-Base interactions energy: -152.801 where: short stacking energy: -59.527 Base-Backbone interact. energy: -0.115 local terms energy: -63.664301 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -9.611 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -226.266809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.515944 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -60.361 Base-Backbone interact. energy: -0.000 local terms energy: -71.791761 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -210.207158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.207158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839160 (E_RNA) where: Base-Base interactions energy: -139.933 where: short stacking energy: -64.399 Base-Backbone interact. energy: -0.019 local terms energy: -70.887596 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -249.580481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.580481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.953241 (E_RNA) where: Base-Base interactions energy: -171.875 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.099 local terms energy: -77.979011 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -253.108384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.108384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.174938 (E_RNA) where: Base-Base interactions energy: -175.288 where: short stacking energy: -68.491 Base-Backbone interact. energy: -0.087 local terms energy: -77.799267 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -239.221883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.241226 (E_RNA) where: Base-Base interactions energy: -166.336 where: short stacking energy: -60.571 Base-Backbone interact. energy: -0.109 local terms energy: -72.797002 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -226.880971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.880971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918759 (E_RNA) where: Base-Base interactions energy: -160.468 where: short stacking energy: -65.061 Base-Backbone interact. energy: 1.093 local terms energy: -67.544362 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -17.814 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -231.262389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.262389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268393 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.101 local terms energy: -67.607075 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -11.979 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -224.971064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.971064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.973689 (E_RNA) where: Base-Base interactions energy: -152.188 where: short stacking energy: -63.778 Base-Backbone interact. energy: -0.128 local terms energy: -72.657337 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -221.245507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.245507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.469944 (E_RNA) where: Base-Base interactions energy: -158.630 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.057 local terms energy: -62.783272 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -2.016 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -218.337255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.337255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.374686 (E_RNA) where: Base-Base interactions energy: -152.661 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.064 local terms energy: -65.649747 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -10.603 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -217.975278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.975278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304679 (E_RNA) where: Base-Base interactions energy: -155.485 where: short stacking energy: -62.725 Base-Backbone interact. energy: -0.004 local terms energy: -62.815487 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -8.803 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -215.439597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.439597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.612495 (E_RNA) where: Base-Base interactions energy: -148.116 where: short stacking energy: -52.942 Base-Backbone interact. energy: -0.002 local terms energy: -67.494132 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -254.895338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.913186 (E_RNA) where: Base-Base interactions energy: -179.159 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.101 local terms energy: -75.652884 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -247.529371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.529371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.529371 (E_RNA) where: Base-Base interactions energy: -172.898 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.219 local terms energy: -74.412561 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -238.799619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.799619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.969173 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -62.314 Base-Backbone interact. energy: -0.090 local terms energy: -81.033075 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -237.178198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.178198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.407299 (E_RNA) where: Base-Base interactions energy: -161.606 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.027 local terms energy: -75.774888 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -232.425989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.425989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.776620 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -67.328 Base-Backbone interact. energy: -0.003 local terms energy: -70.583500 where: bonds (distance) C4'-P energy: -9.077 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -232.523339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.523339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.623961 (E_RNA) where: Base-Base interactions energy: -153.802 where: short stacking energy: -67.446 Base-Backbone interact. energy: -0.981 local terms energy: -77.840848 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -220.987505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.106380 (E_RNA) where: Base-Base interactions energy: -150.838 where: short stacking energy: -60.872 Base-Backbone interact. energy: -0.029 local terms energy: -70.239255 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -19.284 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -219.577255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.577255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.977015 (E_RNA) where: Base-Base interactions energy: -146.023 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.413 local terms energy: -73.541530 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -216.438148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.438148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.814699 (E_RNA) where: Base-Base interactions energy: -155.888 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.386 local terms energy: -60.540165 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -10.999 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -211.078719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.449763 (E_RNA) where: Base-Base interactions energy: -149.848 where: short stacking energy: -59.394 Base-Backbone interact. energy: -0.027 local terms energy: -61.575010 where: bonds (distance) C4'-P energy: -4.344 bonds (distance) P-C4' energy: -10.660 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -249.462247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.462247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.475881 (E_RNA) where: Base-Base interactions energy: -172.537 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.106 local terms energy: -76.833109 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -250.686646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.686646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.805383 (E_RNA) where: Base-Base interactions energy: -177.623 where: short stacking energy: -65.758 Base-Backbone interact. energy: -0.042 local terms energy: -73.140399 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -247.406849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.406849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.490076 (E_RNA) where: Base-Base interactions energy: -172.999 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.408 local terms energy: -74.082995 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -242.474913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.474913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.494906 (E_RNA) where: Base-Base interactions energy: -172.109 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.030 local terms energy: -70.356111 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -15.534 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -228.114737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.114737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.138762 (E_RNA) where: Base-Base interactions energy: -157.904 where: short stacking energy: -69.685 Base-Backbone interact. energy: -0.098 local terms energy: -70.136749 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -10.317 flat angles C4'-P-C4' energy: -10.107 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -220.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113319 (E_RNA) where: Base-Base interactions energy: -159.986 where: short stacking energy: -59.405 Base-Backbone interact. energy: -0.086 local terms energy: -61.040979 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -9.953 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -226.251960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.271812 (E_RNA) where: Base-Base interactions energy: -160.632 where: short stacking energy: -61.620 Base-Backbone interact. energy: -0.715 local terms energy: -64.924717 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -216.431044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.431044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.593239 (E_RNA) where: Base-Base interactions energy: -149.068 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.441 local terms energy: -67.084340 where: bonds (distance) C4'-P energy: -10.030 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -206.478759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.478759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.556848 (E_RNA) where: Base-Base interactions energy: -165.246 where: short stacking energy: -57.929 Base-Backbone interact. energy: 0.302 local terms energy: -41.613728 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -7.342 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -1.470 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -211.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702484 (E_RNA) where: Base-Base interactions energy: -137.584 where: short stacking energy: -57.630 Base-Backbone interact. energy: -0.031 local terms energy: -74.088107 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -249.482965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.482965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.590590 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.675 local terms energy: -76.055255 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -242.480073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.480073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.733495 (E_RNA) where: Base-Base interactions energy: -165.524 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.803 local terms energy: -76.406037 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -235.470099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.470099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.543716 (E_RNA) where: Base-Base interactions energy: -165.709 where: short stacking energy: -63.220 Base-Backbone interact. energy: -0.159 local terms energy: -69.675522 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -234.391567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.391567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.428945 (E_RNA) where: Base-Base interactions energy: -161.558 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.958 local terms energy: -71.912881 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -229.479551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.479551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.618134 (E_RNA) where: Base-Base interactions energy: -168.932 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.017 local terms energy: -60.669316 where: bonds (distance) C4'-P energy: -8.060 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -230.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.600146 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -62.691 Base-Backbone interact. energy: -0.072 local terms energy: -68.755441 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -227.141535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.667324 (E_RNA) where: Base-Base interactions energy: -160.392 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.035 local terms energy: -67.240500 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -222.122442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.122442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.273659 (E_RNA) where: Base-Base interactions energy: -153.750 where: short stacking energy: -59.603 Base-Backbone interact. energy: -0.091 local terms energy: -68.432912 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -219.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.315952 (E_RNA) where: Base-Base interactions energy: -151.132 where: short stacking energy: -61.713 Base-Backbone interact. energy: -0.479 local terms energy: -67.704976 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -16.483 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -210.154823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.154823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639786 (E_RNA) where: Base-Base interactions energy: -146.301 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.181 local terms energy: -64.157351 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -18.667 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -246.556604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.556604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.051351 (E_RNA) where: Base-Base interactions energy: -171.380 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.088 local terms energy: -75.582956 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -237.988630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.988630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.988630 (E_RNA) where: Base-Base interactions energy: -168.750 where: short stacking energy: -67.573 Base-Backbone interact. energy: -0.036 local terms energy: -69.202987 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -236.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.127145 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.037 local terms energy: -69.930357 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -235.722628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.938332 (E_RNA) where: Base-Base interactions energy: -159.721 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.001 local terms energy: -76.215882 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -224.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.328696 (E_RNA) where: Base-Base interactions energy: -163.136 where: short stacking energy: -61.946 Base-Backbone interact. energy: -0.169 local terms energy: -62.023488 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -234.075612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.075612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.262721 (E_RNA) where: Base-Base interactions energy: -161.748 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.174 local terms energy: -72.340537 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -232.864870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.864870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.218661 (E_RNA) where: Base-Base interactions energy: -159.322 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.153 local terms energy: -73.743313 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -218.264884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.264884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.286320 (E_RNA) where: Base-Base interactions energy: -154.628 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.029 local terms energy: -63.629372 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -10.595 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -220.712442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.712442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.049359 (E_RNA) where: Base-Base interactions energy: -158.738 where: short stacking energy: -63.578 Base-Backbone interact. energy: -0.108 local terms energy: -62.203288 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -1.776 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -210.793897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.793897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.909106 (E_RNA) where: Base-Base interactions energy: -145.405 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.004 local terms energy: -65.499818 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -245.400598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.400598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.414632 (E_RNA) where: Base-Base interactions energy: -165.454 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.112 local terms energy: -79.848466 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -239.035221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.035221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.383212 (E_RNA) where: Base-Base interactions energy: -165.738 where: short stacking energy: -67.206 Base-Backbone interact. energy: -0.001 local terms energy: -73.644330 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -235.411014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.411014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415653 (E_RNA) where: Base-Base interactions energy: -164.113 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.079 local terms energy: -71.224160 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -232.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.205824 (E_RNA) where: Base-Base interactions energy: -156.122 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.006 local terms energy: -76.077564 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -234.325714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.325714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.415703 (E_RNA) where: Base-Base interactions energy: -161.188 where: short stacking energy: -65.557 Base-Backbone interact. energy: 0.154 local terms energy: -73.381406 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -222.919351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.923982 (E_RNA) where: Base-Base interactions energy: -160.432 where: short stacking energy: -59.173 Base-Backbone interact. energy: -0.138 local terms energy: -62.354219 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -228.018532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.018532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.075660 (E_RNA) where: Base-Base interactions energy: -156.631 where: short stacking energy: -62.620 Base-Backbone interact. energy: -0.006 local terms energy: -71.438214 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -226.162479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.545836 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -58.617 Base-Backbone interact. energy: 0.076 local terms energy: -64.167547 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -216.094783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.254037 (E_RNA) where: Base-Base interactions energy: -152.623 where: short stacking energy: -63.733 Base-Backbone interact. energy: -0.019 local terms energy: -63.612168 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -5.304 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -216.871892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.871892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249027 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -58.989 Base-Backbone interact. energy: 1.156 local terms energy: -69.505996 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -245.595263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.614971 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -68.067 Base-Backbone interact. energy: -0.007 local terms energy: -80.766143 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -243.546548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.546548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.745480 (E_RNA) where: Base-Base interactions energy: -160.850 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.036 local terms energy: -82.859322 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -233.467637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.467637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.804134 (E_RNA) where: Base-Base interactions energy: -162.662 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.001 local terms energy: -71.141686 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -240.738648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.738648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.740353 (E_RNA) where: Base-Base interactions energy: -166.725 where: short stacking energy: -64.729 Base-Backbone interact. energy: -0.708 local terms energy: -73.306731 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -229.249056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.249056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.426177 (E_RNA) where: Base-Base interactions energy: -152.428 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.493 local terms energy: -76.505242 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -230.782563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.782563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.804404 (E_RNA) where: Base-Base interactions energy: -163.893 where: short stacking energy: -62.405 Base-Backbone interact. energy: -0.209 local terms energy: -66.701585 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -218.220354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.220354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257159 (E_RNA) where: Base-Base interactions energy: -147.160 where: short stacking energy: -64.196 Base-Backbone interact. energy: -0.036 local terms energy: -71.061160 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -217.411787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.411787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.722568 (E_RNA) where: Base-Base interactions energy: -154.478 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.078 local terms energy: -63.166487 where: bonds (distance) C4'-P energy: -5.277 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -214.061116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.061116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.105432 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -59.356 Base-Backbone interact. energy: -0.056 local terms energy: -61.030710 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -8.176 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -213.325813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.325813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.575581 (E_RNA) where: Base-Base interactions energy: -143.036 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.107 local terms energy: -70.432857 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -244.241248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.241248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.285453 (E_RNA) where: Base-Base interactions energy: -163.934 where: short stacking energy: -69.484 Base-Backbone interact. energy: -0.023 local terms energy: -80.328593 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -22.832 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -250.670915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.779898 (E_RNA) where: Base-Base interactions energy: -180.762 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.255 local terms energy: -69.763017 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -17.307 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -245.495112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.495112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.634977 (E_RNA) where: Base-Base interactions energy: -173.870 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.146 local terms energy: -71.618787 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -233.499349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.499349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648984 (E_RNA) where: Base-Base interactions energy: -159.708 where: short stacking energy: -61.862 Base-Backbone interact. energy: -0.082 local terms energy: -73.859242 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -234.145883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.145883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.328512 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -62.607 Base-Backbone interact. energy: -0.082 local terms energy: -79.596375 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -229.081994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.081994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153846 (E_RNA) where: Base-Base interactions energy: -157.435 where: short stacking energy: -66.389 Base-Backbone interact. energy: -0.422 local terms energy: -71.297202 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -225.930198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.930198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041008 (E_RNA) where: Base-Base interactions energy: -149.850 where: short stacking energy: -56.456 Base-Backbone interact. energy: -0.089 local terms energy: -76.101477 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -20.172 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -221.645314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.645314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.917789 (E_RNA) where: Base-Base interactions energy: -150.450 where: short stacking energy: -57.081 Base-Backbone interact. energy: -0.000 local terms energy: -71.467815 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -214.079178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.079178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.143551 (E_RNA) where: Base-Base interactions energy: -156.491 where: short stacking energy: -62.622 Base-Backbone interact. energy: -0.073 local terms energy: -57.579409 where: bonds (distance) C4'-P energy: -8.165 bonds (distance) P-C4' energy: -6.600 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -209.575619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.575619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.777599 (E_RNA) where: Base-Base interactions energy: -141.736 where: short stacking energy: -62.443 Base-Backbone interact. energy: -0.220 local terms energy: -67.820990 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -249.790386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.790386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862746 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.061 local terms energy: -75.381919 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -238.141873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.141873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.271879 (E_RNA) where: Base-Base interactions energy: -169.307 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.098 local terms energy: -68.866821 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -238.539700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.539700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.714944 (E_RNA) where: Base-Base interactions energy: -162.947 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.001 local terms energy: -75.767557 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -239.261402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.261402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.646511 (E_RNA) where: Base-Base interactions energy: -158.209 where: short stacking energy: -64.166 Base-Backbone interact. energy: -0.250 local terms energy: -81.188344 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -235.227131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.227131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.294575 (E_RNA) where: Base-Base interactions energy: -166.220 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.434 local terms energy: -68.640691 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -226.834859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.834859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279915 (E_RNA) where: Base-Base interactions energy: -157.679 where: short stacking energy: -65.768 Base-Backbone interact. energy: -0.011 local terms energy: -69.589881 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -226.476863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.476863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.670528 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -65.115 Base-Backbone interact. energy: -0.150 local terms energy: -68.294867 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -219.702303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.702303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.975756 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -58.585 Base-Backbone interact. energy: -0.298 local terms energy: -70.570911 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -217.562767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.562767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666470 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -63.898 Base-Backbone interact. energy: -0.101 local terms energy: -67.398328 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -213.508740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.901731 (E_RNA) where: Base-Base interactions energy: -150.420 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.052 local terms energy: -63.429519 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -238.646292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689071 (E_RNA) where: Base-Base interactions energy: -167.769 where: short stacking energy: -65.829 Base-Backbone interact. energy: -0.041 local terms energy: -70.878936 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -241.532005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.532005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.870172 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -69.867 Base-Backbone interact. energy: -0.108 local terms energy: -74.553599 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -241.611948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.611948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.780841 (E_RNA) where: Base-Base interactions energy: -165.734 where: short stacking energy: -72.253 Base-Backbone interact. energy: -0.006 local terms energy: -76.040632 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -226.869394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.869394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.115832 (E_RNA) where: Base-Base interactions energy: -155.085 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.013 local terms energy: -72.016979 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -233.807863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.807863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.925569 (E_RNA) where: Base-Base interactions energy: -156.547 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.005 local terms energy: -77.374384 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -225.404409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.404409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.451025 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.851 local terms energy: -73.362261 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -224.374153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.374153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.742077 (E_RNA) where: Base-Base interactions energy: -154.133 where: short stacking energy: -67.012 Base-Backbone interact. energy: -0.001 local terms energy: -70.607961 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -216.504289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.504289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.767271 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.031 local terms energy: -65.333759 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -11.032 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -208.689601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.689601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.777304 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -58.128 Base-Backbone interact. energy: -0.028 local terms energy: -63.952580 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -214.313329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.313329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.540941 (E_RNA) where: Base-Base interactions energy: -145.548 where: short stacking energy: -57.433 Base-Backbone interact. energy: -0.034 local terms energy: -68.959019 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -250.449323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.449323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.658583 (E_RNA) where: Base-Base interactions energy: -175.315 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.547 local terms energy: -74.796760 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -243.104272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.104272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.329375 (E_RNA) where: Base-Base interactions energy: -171.583 where: short stacking energy: -68.426 Base-Backbone interact. energy: 0.444 local terms energy: -72.189998 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -231.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.741606 (E_RNA) where: Base-Base interactions energy: -156.210 where: short stacking energy: -57.141 Base-Backbone interact. energy: -0.054 local terms energy: -75.477333 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -236.863780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.863780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.882767 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.058 local terms energy: -76.762918 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -229.068084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.068084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452252 (E_RNA) where: Base-Base interactions energy: -161.869 where: short stacking energy: -56.605 Base-Backbone interact. energy: 1.526 local terms energy: -69.109348 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -232.629662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.629662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.844590 (E_RNA) where: Base-Base interactions energy: -156.665 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.004 local terms energy: -76.176364 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -219.350701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.350701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.504964 (E_RNA) where: Base-Base interactions energy: -149.262 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.095 local terms energy: -70.147246 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -209.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.077249 (E_RNA) where: Base-Base interactions energy: -142.993 where: short stacking energy: -52.700 Base-Backbone interact. energy: -0.701 local terms energy: -66.383971 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -10.229 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -226.840977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.840977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.171326 (E_RNA) where: Base-Base interactions energy: -155.066 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.001 local terms energy: -72.104715 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -205.839325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.839325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.913282 (E_RNA) where: Base-Base interactions energy: -146.001 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.103 local terms energy: -59.808873 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -241.276368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.276368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.313353 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.096 local terms energy: -78.881919 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -240.073736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.073736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079998 (E_RNA) where: Base-Base interactions energy: -159.913 where: short stacking energy: -62.891 Base-Backbone interact. energy: -0.002 local terms energy: -80.164849 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -246.208471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.208471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.308157 (E_RNA) where: Base-Base interactions energy: -169.677 where: short stacking energy: -68.523 Base-Backbone interact. energy: -0.000 local terms energy: -76.631098 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -231.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.171953 (E_RNA) where: Base-Base interactions energy: -162.942 where: short stacking energy: -64.484 Base-Backbone interact. energy: -0.075 local terms energy: -69.155250 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.709 (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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -233.702341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.702341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.821270 (E_RNA) where: Base-Base interactions energy: -155.763 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.577 local terms energy: -77.480700 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -229.414044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.414044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.688166 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -59.244 Base-Backbone interact. energy: -0.047 local terms energy: -56.635879 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -218.824020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.913399 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.071 local terms energy: -67.006563 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -216.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.094840 (E_RNA) where: Base-Base interactions energy: -143.532 where: short stacking energy: -52.992 Base-Backbone interact. energy: -0.680 local terms energy: -72.882629 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -208.898000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.254265 (E_RNA) where: Base-Base interactions energy: -136.068 where: short stacking energy: -54.668 Base-Backbone interact. energy: -0.007 local terms energy: -73.178788 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -210.405549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.405549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.814485 (E_RNA) where: Base-Base interactions energy: -156.692 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.047 local terms energy: -54.074969 where: bonds (distance) C4'-P energy: -8.305 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -8.757 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -255.274024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.274024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.357642 (E_RNA) where: Base-Base interactions energy: -178.557 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.024 local terms energy: -76.776725 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -241.630098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.630098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866641 (E_RNA) where: Base-Base interactions energy: -169.681 where: short stacking energy: -63.763 Base-Backbone interact. energy: -0.433 local terms energy: -71.753213 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -241.436821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.436821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.499182 (E_RNA) where: Base-Base interactions energy: -166.485 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.010 local terms energy: -75.003989 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -245.278159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.278159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359882 (E_RNA) where: Base-Base interactions energy: -173.563 where: short stacking energy: -62.074 Base-Backbone interact. energy: -0.143 local terms energy: -71.653120 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -227.911709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.911709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.070021 (E_RNA) where: Base-Base interactions energy: -153.301 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.101 local terms energy: -74.668642 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -232.980434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.980434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.209621 (E_RNA) where: Base-Base interactions energy: -163.959 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.003 local terms energy: -69.247084 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -228.064379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.064379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.071111 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -59.700 Base-Backbone interact. energy: -0.083 local terms energy: -64.796610 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -218.558668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.876587 (E_RNA) where: Base-Base interactions energy: -154.235 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.106 local terms energy: -64.535147 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -221.500185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.500185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649904 (E_RNA) where: Base-Base interactions energy: -155.328 where: short stacking energy: -68.012 Base-Backbone interact. energy: -0.057 local terms energy: -66.265348 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -201.094801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.094801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.548850 (E_RNA) where: Base-Base interactions energy: -138.552 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.044 local terms energy: -62.952852 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -255.636160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.636160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.794617 (E_RNA) where: Base-Base interactions energy: -180.091 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.126 local terms energy: -75.576820 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -20.182 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -241.378827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.378827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.421566 (E_RNA) where: Base-Base interactions energy: -166.707 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.856 local terms energy: -73.858550 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -241.210465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.210465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.343150 (E_RNA) where: Base-Base interactions energy: -178.146 where: short stacking energy: -71.472 Base-Backbone interact. energy: -0.001 local terms energy: -63.196555 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -7.457 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -237.418866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.418866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.641258 (E_RNA) where: Base-Base interactions energy: -166.412 where: short stacking energy: -70.961 Base-Backbone interact. energy: -1.054 local terms energy: -70.175386 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -234.162257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.162257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.162257 (E_RNA) where: Base-Base interactions energy: -161.761 where: short stacking energy: -60.186 Base-Backbone interact. energy: -0.129 local terms energy: -72.272102 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -229.563891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.563891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.956505 (E_RNA) where: Base-Base interactions energy: -162.962 where: short stacking energy: -67.914 Base-Backbone interact. energy: -0.167 local terms energy: -66.827548 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -221.048788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.048788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.069855 (E_RNA) where: Base-Base interactions energy: -151.259 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.387 local terms energy: -69.424016 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -227.977475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.977475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.727719 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.101 local terms energy: -75.144429 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -21.490 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -212.354179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.354179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963885 (E_RNA) where: Base-Base interactions energy: -145.662 where: short stacking energy: -51.180 Base-Backbone interact. energy: -0.077 local terms energy: -67.224168 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -200.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.765736 (E_RNA) where: Base-Base interactions energy: -140.463 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.131 local terms energy: -60.172258 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -250.734730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.734730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.248181 (E_RNA) where: Base-Base interactions energy: -182.281 where: short stacking energy: -64.874 Base-Backbone interact. energy: -0.014 local terms energy: -68.953836 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -245.210794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.210794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.289998 (E_RNA) where: Base-Base interactions energy: -171.596 where: short stacking energy: -63.193 Base-Backbone interact. energy: -0.241 local terms energy: -73.452621 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -243.594188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.594188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.846256 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.079 local terms energy: -75.068266 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -235.647502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.647502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684114 (E_RNA) where: Base-Base interactions energy: -155.013 where: short stacking energy: -70.692 Base-Backbone interact. energy: -0.004 local terms energy: -80.667322 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -240.252085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.252085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.354745 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -67.846 Base-Backbone interact. energy: -0.007 local terms energy: -73.243419 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -226.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.372294 (E_RNA) where: Base-Base interactions energy: -152.758 where: short stacking energy: -63.028 Base-Backbone interact. energy: -0.000 local terms energy: -73.613480 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -227.863999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.863999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.978096 (E_RNA) where: Base-Base interactions energy: -159.771 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.064 local terms energy: -68.142971 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -222.499266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.499266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571102 (E_RNA) where: Base-Base interactions energy: -151.902 where: short stacking energy: -62.041 Base-Backbone interact. energy: -0.192 local terms energy: -70.476714 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -214.793299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.793299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.798565 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -59.166 Base-Backbone interact. energy: -0.195 local terms energy: -63.441761 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -215.927186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.927186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.091072 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -59.969 Base-Backbone interact. energy: -0.097 local terms energy: -65.469309 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -254.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.979636 (E_RNA) where: Base-Base interactions energy: -175.180 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.086 local terms energy: -79.713332 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -244.418536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.426606 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -70.919 Base-Backbone interact. energy: -0.001 local terms energy: -77.563696 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -234.912312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.912312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.100864 (E_RNA) where: Base-Base interactions energy: -165.478 where: short stacking energy: -69.465 Base-Backbone interact. energy: -0.075 local terms energy: -69.547803 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -6.503 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -237.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.836260 (E_RNA) where: Base-Base interactions energy: -162.196 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.073 local terms energy: -75.567356 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -22.538 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -234.874450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030507 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.373 local terms energy: -76.102567 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -230.541943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.541943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.688640 (E_RNA) where: Base-Base interactions energy: -167.994 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.111 local terms energy: -62.582820 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -16.169 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -223.990227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.990227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.040387 (E_RNA) where: Base-Base interactions energy: -156.786 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.353 local terms energy: -66.900709 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -219.003694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058179 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.300 local terms energy: -67.040123 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -214.747664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562524 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -54.165 Base-Backbone interact. energy: -0.021 local terms energy: -64.694907 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -207.239765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.239765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.707972 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.086 local terms energy: -63.448541 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -258.313967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.313967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.484390 (E_RNA) where: Base-Base interactions energy: -185.462 where: short stacking energy: -69.023 Base-Backbone interact. energy: -0.090 local terms energy: -72.932339 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -251.686902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776300 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -63.267 Base-Backbone interact. energy: -0.144 local terms energy: -80.664545 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -249.952622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.952622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.008079 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.135 local terms energy: -77.509930 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -234.965167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.965167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.551341 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -59.364 Base-Backbone interact. energy: -0.299 local terms energy: -73.788938 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -224.824249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.824249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.092412 (E_RNA) where: Base-Base interactions energy: -155.780 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.381 local terms energy: -68.931452 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -229.334052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.334052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.423099 (E_RNA) where: Base-Base interactions energy: -157.608 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.005 local terms energy: -71.810269 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -223.048803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.048803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152164 (E_RNA) where: Base-Base interactions energy: -151.201 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.301 local terms energy: -71.650540 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -217.259437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.259437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.707886 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -55.546 Base-Backbone interact. energy: -0.014 local terms energy: -63.690114 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -201.321448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.321448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.661596 (E_RNA) where: Base-Base interactions energy: -136.993 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.033 local terms energy: -64.635641 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -211.981712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.981712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.389399 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.003 local terms energy: -66.410385 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -244.704444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.781425 (E_RNA) where: Base-Base interactions energy: -168.604 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.145 local terms energy: -76.032872 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -12.146 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -240.358688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.358688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.598389 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -66.057 Base-Backbone interact. energy: -0.254 local terms energy: -82.241493 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -245.478252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.478252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.555596 (E_RNA) where: Base-Base interactions energy: -175.576 where: short stacking energy: -66.631 Base-Backbone interact. energy: -0.092 local terms energy: -69.887868 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -230.612741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.910936 (E_RNA) where: Base-Base interactions energy: -157.018 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.688 local terms energy: -73.205228 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -225.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.655073 (E_RNA) where: Base-Base interactions energy: -151.471 where: short stacking energy: -56.542 Base-Backbone interact. energy: 0.464 local terms energy: -74.647873 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -236.569022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.802835 (E_RNA) where: Base-Base interactions energy: -158.633 where: short stacking energy: -59.139 Base-Backbone interact. energy: -0.638 local terms energy: -77.531571 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -219.738058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.738058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.774543 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -60.241 Base-Backbone interact. energy: -0.013 local terms energy: -71.192479 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -220.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.977042 (E_RNA) where: Base-Base interactions energy: -148.917 where: short stacking energy: -60.919 Base-Backbone interact. energy: 0.045 local terms energy: -72.104815 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -219.939136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.939136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623106 (E_RNA) where: Base-Base interactions energy: -150.746 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.169 local terms energy: -69.708379 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -195.145337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.261447 (E_RNA) where: Base-Base interactions energy: -132.672 where: short stacking energy: -44.237 Base-Backbone interact. energy: -0.028 local terms energy: -62.561554 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -247.615241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.615241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.919642 (E_RNA) where: Base-Base interactions energy: -166.789 where: short stacking energy: -72.226 Base-Backbone interact. energy: -0.007 local terms energy: -81.123601 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -249.505420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.505420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.602574 (E_RNA) where: Base-Base interactions energy: -176.538 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.211 local terms energy: -72.853554 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -240.580691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.580691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.652629 (E_RNA) where: Base-Base interactions energy: -167.190 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.125 local terms energy: -73.336926 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -8.321 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -235.495103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.495103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.602854 (E_RNA) where: Base-Base interactions energy: -154.768 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.105 local terms energy: -80.729873 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -229.897849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.897849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.113303 (E_RNA) where: Base-Base interactions energy: -163.839 where: short stacking energy: -53.511 Base-Backbone interact. energy: -0.539 local terms energy: -65.734922 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -225.801522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.801522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118455 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -62.922 Base-Backbone interact. energy: -0.038 local terms energy: -67.651079 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -227.839749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.839749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.427968 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -67.460 Base-Backbone interact. energy: -0.001 local terms energy: -71.183349 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -231.360813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.360813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.731742 (E_RNA) where: Base-Base interactions energy: -162.671 where: short stacking energy: -61.040 Base-Backbone interact. energy: -0.429 local terms energy: -68.631459 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -216.304693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.304693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.483491 (E_RNA) where: Base-Base interactions energy: -150.373 where: short stacking energy: -53.427 Base-Backbone interact. energy: -0.439 local terms energy: -65.671343 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -206.542113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.542113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.810612 (E_RNA) where: Base-Base interactions energy: -142.452 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.235 local terms energy: -64.124229 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -256.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.667298 (E_RNA) where: Base-Base interactions energy: -186.557 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.099 local terms energy: -70.011638 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -242.301108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.301108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.534287 (E_RNA) where: Base-Base interactions energy: -160.281 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.013 local terms energy: -82.240606 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -245.441350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.441350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.808946 (E_RNA) where: Base-Base interactions energy: -167.595 where: short stacking energy: -71.246 Base-Backbone interact. energy: -0.609 local terms energy: -77.605549 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -235.074053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.074053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.393692 (E_RNA) where: Base-Base interactions energy: -155.613 where: short stacking energy: -66.932 Base-Backbone interact. energy: -0.119 local terms energy: -79.661697 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -238.058797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.058797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.346705 (E_RNA) where: Base-Base interactions energy: -165.516 where: short stacking energy: -62.888 Base-Backbone interact. energy: -0.080 local terms energy: -72.750726 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -231.149728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.149728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.206761 (E_RNA) where: Base-Base interactions energy: -158.663 where: short stacking energy: -67.270 Base-Backbone interact. energy: 0.547 local terms energy: -73.090551 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -221.392382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.800013 (E_RNA) where: Base-Base interactions energy: -150.804 where: short stacking energy: -58.145 Base-Backbone interact. energy: -0.163 local terms energy: -70.832954 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -224.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282962 (E_RNA) where: Base-Base interactions energy: -157.885 where: short stacking energy: -55.528 Base-Backbone interact. energy: -0.073 local terms energy: -67.324932 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -214.391530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.391530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.560241 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.075 local terms energy: -61.314074 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -13.365 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -15.525 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -214.531578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.531578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.542330 (E_RNA) where: Base-Base interactions energy: -143.869 where: short stacking energy: -52.100 Base-Backbone interact. energy: 0.312 local terms energy: -70.984565 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -248.629758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629758 (E_RNA) where: Base-Base interactions energy: -163.778 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.490 local terms energy: -84.361564 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -240.404282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.404282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.456338 (E_RNA) where: Base-Base interactions energy: -170.603 where: short stacking energy: -71.922 Base-Backbone interact. energy: -0.000 local terms energy: -69.853538 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -21.852 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -246.652163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.652163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745465 (E_RNA) where: Base-Base interactions energy: -172.326 where: short stacking energy: -64.467 Base-Backbone interact. energy: -0.055 local terms energy: -74.364262 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -236.263879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.263879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.413048 (E_RNA) where: Base-Base interactions energy: -160.573 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.000 local terms energy: -75.839905 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -226.070696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.070696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.168897 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.005 local terms energy: -67.032412 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -11.401 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -229.084553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.084553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.393014 (E_RNA) where: Base-Base interactions energy: -157.492 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.054 local terms energy: -71.846913 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -228.636415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.636415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.636415 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.032 local terms energy: -68.516061 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -224.213777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.213777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.259067 (E_RNA) where: Base-Base interactions energy: -156.942 where: short stacking energy: -57.878 Base-Backbone interact. energy: -0.144 local terms energy: -67.172583 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -10.497 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -218.860876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.860876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.242328 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.012 local terms energy: -77.154881 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -205.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.260248 (E_RNA) where: Base-Base interactions energy: -154.145 where: short stacking energy: -53.012 Base-Backbone interact. energy: -0.618 local terms energy: -51.497770 where: bonds (distance) C4'-P energy: -8.057 bonds (distance) P-C4' energy: -5.121 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -249.962802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.962802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.050904 (E_RNA) where: Base-Base interactions energy: -171.031 where: short stacking energy: -72.999 Base-Backbone interact. energy: -0.089 local terms energy: -78.931123 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -248.775156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.775156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.775156 (E_RNA) where: Base-Base interactions energy: -164.446 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.205 local terms energy: -84.123917 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -22.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -248.127461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.127461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.193194 (E_RNA) where: Base-Base interactions energy: -170.900 where: short stacking energy: -74.412 Base-Backbone interact. energy: -0.002 local terms energy: -77.291230 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -238.160687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174243 (E_RNA) where: Base-Base interactions energy: -161.978 where: short stacking energy: -62.603 Base-Backbone interact. energy: -0.491 local terms energy: -75.705330 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -232.321915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.321915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.140391 (E_RNA) where: Base-Base interactions energy: -163.474 where: short stacking energy: -68.155 Base-Backbone interact. energy: 1.397 local terms energy: -71.063181 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -227.020557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.020557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.034348 (E_RNA) where: Base-Base interactions energy: -151.919 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.002 local terms energy: -75.113729 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -229.826675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.826675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.908734 (E_RNA) where: Base-Base interactions energy: -150.041 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.226 local terms energy: -79.642440 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -220.063766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.063766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.343178 (E_RNA) where: Base-Base interactions energy: -147.444 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.095 local terms energy: -72.804129 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -224.207628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.207628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.270505 (E_RNA) where: Base-Base interactions energy: -157.983 where: short stacking energy: -60.194 Base-Backbone interact. energy: -0.114 local terms energy: -66.173377 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -206.713797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.713797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.110185 (E_RNA) where: Base-Base interactions energy: -144.671 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.775 local terms energy: -61.664463 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -9.242 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -251.464509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.464509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.656151 (E_RNA) where: Base-Base interactions energy: -170.937 where: short stacking energy: -66.100 Base-Backbone interact. energy: -0.106 local terms energy: -80.613859 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -238.889755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.889755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.110796 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.013 local terms energy: -81.324766 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -244.757034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.757034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.077676 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -71.582 Base-Backbone interact. energy: -0.001 local terms energy: -81.088036 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -21.514 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -235.203203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.203203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.259348 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.053 local terms energy: -76.835090 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -239.219988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.219988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252629 (E_RNA) where: Base-Base interactions energy: -169.529 where: short stacking energy: -65.591 Base-Backbone interact. energy: -0.619 local terms energy: -69.104309 where: bonds (distance) C4'-P energy: -11.013 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -221.947659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.947659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.109840 (E_RNA) where: Base-Base interactions energy: -157.818 where: short stacking energy: -60.908 Base-Backbone interact. energy: 1.671 local terms energy: -65.963133 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -229.262756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.262756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.411215 (E_RNA) where: Base-Base interactions energy: -158.199 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.286 local terms energy: -70.926104 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -217.351483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.413001 (E_RNA) where: Base-Base interactions energy: -160.097 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.067 local terms energy: -57.249676 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -213.998364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.998364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.130627 (E_RNA) where: Base-Base interactions energy: -150.160 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.015 local terms energy: -63.956131 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -206.909661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.129769 (E_RNA) where: Base-Base interactions energy: -142.391 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.094 local terms energy: -64.644489 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -11.633 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -252.462274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.462274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.729248 (E_RNA) where: Base-Base interactions energy: -173.938 where: short stacking energy: -63.167 Base-Backbone interact. energy: 0.694 local terms energy: -79.485266 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -247.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.984899 (E_RNA) where: Base-Base interactions energy: -172.709 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.008 local terms energy: -75.267986 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -19.325 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -243.638128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.638128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.686374 (E_RNA) where: Base-Base interactions energy: -172.058 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.041 local terms energy: -71.587401 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -231.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.362449 (E_RNA) where: Base-Base interactions energy: -155.118 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.045 local terms energy: -76.200093 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -228.639834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.764708 (E_RNA) where: Base-Base interactions energy: -170.385 where: short stacking energy: -64.866 Base-Backbone interact. energy: -0.085 local terms energy: -58.294741 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -221.436365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.436365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.772896 (E_RNA) where: Base-Base interactions energy: -152.755 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.003 local terms energy: -69.014809 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -230.428867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.428867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.584787 (E_RNA) where: Base-Base interactions energy: -151.142 where: short stacking energy: -62.136 Base-Backbone interact. energy: -1.090 local terms energy: -78.352844 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.142 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -209.464870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.464870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.525573 (E_RNA) where: Base-Base interactions energy: -147.804 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.394 local terms energy: -61.328074 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -220.747346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.747346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.911891 (E_RNA) where: Base-Base interactions energy: -152.690 where: short stacking energy: -58.613 Base-Backbone interact. energy: -0.154 local terms energy: -68.067611 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -212.938707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.143094 (E_RNA) where: Base-Base interactions energy: -143.958 where: short stacking energy: -54.430 Base-Backbone interact. energy: -0.129 local terms energy: -69.056327 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -242.019069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.019069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.063865 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -68.587 Base-Backbone interact. energy: -0.114 local terms energy: -77.252841 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -247.167674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.167674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.341614 (E_RNA) where: Base-Base interactions energy: -181.420 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.183 local terms energy: -65.738334 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -15.969 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -230.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.002588 (E_RNA) where: Base-Base interactions energy: -157.967 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.010 local terms energy: -73.025621 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -243.672711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.672711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.210968 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.030 local terms energy: -69.110225 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -226.061256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.061256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.322826 (E_RNA) where: Base-Base interactions energy: -160.263 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.346 local terms energy: -65.713996 where: bonds (distance) C4'-P energy: -10.260 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -232.075654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.075654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.134244 (E_RNA) where: Base-Base interactions energy: -163.555 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.158 local terms energy: -68.420948 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -227.463321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636604 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -69.330 Base-Backbone interact. energy: -0.001 local terms energy: -75.856215 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -21.794 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -218.766743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.766743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.789566 (E_RNA) where: Base-Base interactions energy: -149.251 where: short stacking energy: -61.517 Base-Backbone interact. energy: -0.105 local terms energy: -69.433301 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -219.142129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.318930 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -58.555 Base-Backbone interact. energy: -0.011 local terms energy: -68.082652 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.342 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -205.350479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.350479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.503492 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -56.987 Base-Backbone interact. energy: 0.198 local terms energy: -68.571453 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -244.876840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.876840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.380984 (E_RNA) where: Base-Base interactions energy: -169.916 where: short stacking energy: -66.159 Base-Backbone interact. energy: -1.623 local terms energy: -73.841726 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -238.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.238369 (E_RNA) where: Base-Base interactions energy: -172.045 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.087 local terms energy: -66.106127 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -244.023974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.023974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.444158 (E_RNA) where: Base-Base interactions energy: -172.735 where: short stacking energy: -70.844 Base-Backbone interact. energy: -0.000 local terms energy: -71.708820 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -231.585698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.585698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.262266 (E_RNA) where: Base-Base interactions energy: -154.209 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.006 local terms energy: -78.046765 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -227.588028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821597 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -60.455 Base-Backbone interact. energy: -0.705 local terms energy: -71.577370 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -231.473395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.473395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.789430 (E_RNA) where: Base-Base interactions energy: -162.183 where: short stacking energy: -62.665 Base-Backbone interact. energy: 0.686 local terms energy: -70.292045 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -222.956631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.210277 (E_RNA) where: Base-Base interactions energy: -161.847 where: short stacking energy: -61.649 Base-Backbone interact. energy: 1.227 local terms energy: -62.589806 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -215.753249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.753249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.324240 (E_RNA) where: Base-Base interactions energy: -150.382 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.149 local terms energy: -65.793512 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -208.070631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.070631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.476909 (E_RNA) where: Base-Base interactions energy: -145.134 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.009 local terms energy: -63.334489 where: bonds (distance) C4'-P energy: -9.823 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -213.235169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.247342 (E_RNA) where: Base-Base interactions energy: -153.306 where: short stacking energy: -51.510 Base-Backbone interact. energy: -0.017 local terms energy: -59.923492 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -250.836800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.836800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.905988 (E_RNA) where: Base-Base interactions energy: -164.865 where: short stacking energy: -73.812 Base-Backbone interact. energy: -0.006 local terms energy: -86.035138 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -236.616061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.616061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.790969 (E_RNA) where: Base-Base interactions energy: -166.652 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.213 local terms energy: -69.926007 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -240.475662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.475662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.509406 (E_RNA) where: Base-Base interactions energy: -171.149 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.001 local terms energy: -69.359433 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -239.300775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.300775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.314759 (E_RNA) where: Base-Base interactions energy: -162.948 where: short stacking energy: -55.369 Base-Backbone interact. energy: 0.086 local terms energy: -76.451980 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -232.361273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.361273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.499458 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -66.607 Base-Backbone interact. energy: 0.687 local terms energy: -67.582953 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -226.779240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.975824 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.109 local terms energy: -69.504923 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -215.540421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.540421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.547402 (E_RNA) where: Base-Base interactions energy: -153.030 where: short stacking energy: -56.841 Base-Backbone interact. energy: 0.377 local terms energy: -62.894223 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -13.258 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -218.554890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.554890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554890 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -58.999 Base-Backbone interact. energy: -0.252 local terms energy: -60.029118 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -216.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.999845 (E_RNA) where: Base-Base interactions energy: -147.802 where: short stacking energy: -54.970 Base-Backbone interact. energy: 0.386 local terms energy: -69.584217 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -215.609777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.609777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.696235 (E_RNA) where: Base-Base interactions energy: -142.969 where: short stacking energy: -53.648 Base-Backbone interact. energy: -0.806 local terms energy: -71.921663 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -246.984047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.984047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.229476 (E_RNA) where: Base-Base interactions energy: -167.996 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.003 local terms energy: -79.230256 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -250.597530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.597530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.670425 (E_RNA) where: Base-Base interactions energy: -173.456 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.075 local terms energy: -77.139079 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -239.019714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.019714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.087120 (E_RNA) where: Base-Base interactions energy: -160.773 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.028 local terms energy: -78.286566 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -20.478 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -236.226095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.974281 (E_RNA) where: Base-Base interactions energy: -164.453 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.001 local terms energy: -72.520452 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -223.846026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.846026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.085289 (E_RNA) where: Base-Base interactions energy: -152.115 where: short stacking energy: -63.384 Base-Backbone interact. energy: -0.223 local terms energy: -71.747563 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -225.417533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.417533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.547234 (E_RNA) where: Base-Base interactions energy: -155.686 where: short stacking energy: -57.487 Base-Backbone interact. energy: -0.342 local terms energy: -69.519878 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -226.569380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.569380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.630678 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.018 local terms energy: -73.968970 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -19.130 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -209.177055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.177055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.327821 (E_RNA) where: Base-Base interactions energy: -140.830 where: short stacking energy: -54.281 Base-Backbone interact. energy: -0.005 local terms energy: -68.492127 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -205.242005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.242005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.746986 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -57.769 Base-Backbone interact. energy: 0.131 local terms energy: -64.327366 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -202.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006823 (E_RNA) where: Base-Base interactions energy: -142.166 where: short stacking energy: -56.230 Base-Backbone interact. energy: -0.565 local terms energy: -60.275395 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -248.664834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.664834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.674620 (E_RNA) where: Base-Base interactions energy: -176.110 where: short stacking energy: -68.507 Base-Backbone interact. energy: -0.101 local terms energy: -72.463967 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -245.651889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.651889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.684070 (E_RNA) where: Base-Base interactions energy: -170.070 where: short stacking energy: -63.643 Base-Backbone interact. energy: -1.185 local terms energy: -74.429499 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -234.195181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.195181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.351214 (E_RNA) where: Base-Base interactions energy: -155.160 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.002 local terms energy: -79.188607 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -234.340799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.340799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.360177 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -69.690 Base-Backbone interact. energy: -0.066 local terms energy: -79.291158 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -233.011577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.011577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.090653 (E_RNA) where: Base-Base interactions energy: -156.429 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.616 local terms energy: -76.045142 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -225.579461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.745166 (E_RNA) where: Base-Base interactions energy: -155.842 where: short stacking energy: -60.872 Base-Backbone interact. energy: 1.166 local terms energy: -71.069091 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -223.403305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.544550 (E_RNA) where: Base-Base interactions energy: -148.592 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.003 local terms energy: -74.949744 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -213.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.788123 (E_RNA) where: Base-Base interactions energy: -145.584 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.094 local terms energy: -68.109925 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -221.925790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.925790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.055695 (E_RNA) where: Base-Base interactions energy: -144.791 where: short stacking energy: -62.504 Base-Backbone interact. energy: -0.001 local terms energy: -77.264255 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -208.818088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.818088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.944676 (E_RNA) where: Base-Base interactions energy: -140.189 where: short stacking energy: -54.413 Base-Backbone interact. energy: -0.002 local terms energy: -68.753976 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -245.206459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.453084 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.003 local terms energy: -74.908287 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -241.227362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.227362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.338580 (E_RNA) where: Base-Base interactions energy: -170.564 where: short stacking energy: -66.142 Base-Backbone interact. energy: -0.639 local terms energy: -70.135347 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -238.361723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.434997 (E_RNA) where: Base-Base interactions energy: -163.681 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.009 local terms energy: -74.745446 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -230.800620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.800620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.929042 (E_RNA) where: Base-Base interactions energy: -161.355 where: short stacking energy: -64.518 Base-Backbone interact. energy: 0.672 local terms energy: -70.246695 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -16.572 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -233.993957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.993957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.335426 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.056 local terms energy: -73.471400 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -231.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.026675 (E_RNA) where: Base-Base interactions energy: -168.000 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.150 local terms energy: -63.876789 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -224.489232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.489232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.581184 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.105 local terms energy: -65.679850 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -17.386 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -210.894303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.894303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.020190 (E_RNA) where: Base-Base interactions energy: -156.523 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.032 local terms energy: -54.464757 where: bonds (distance) C4'-P energy: -6.762 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -216.481145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.481145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.696986 (E_RNA) where: Base-Base interactions energy: -149.932 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.038 local terms energy: -66.727132 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -209.801390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.801390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.150192 (E_RNA) where: Base-Base interactions energy: -139.488 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.089 local terms energy: -70.573195 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -239.596129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.596129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.666898 (E_RNA) where: Base-Base interactions energy: -161.071 where: short stacking energy: -59.057 Base-Backbone interact. energy: 0.066 local terms energy: -78.662086 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -239.570238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.570238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.742314 (E_RNA) where: Base-Base interactions energy: -163.707 where: short stacking energy: -72.719 Base-Backbone interact. energy: -0.048 local terms energy: -75.987702 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -241.886521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.886521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.887174 (E_RNA) where: Base-Base interactions energy: -160.384 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.732 local terms energy: -80.771538 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -240.466911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.668495 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -63.658 Base-Backbone interact. energy: -0.195 local terms energy: -73.515123 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -242.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.557567 (E_RNA) where: Base-Base interactions energy: -172.298 where: short stacking energy: -60.810 Base-Backbone interact. energy: -0.013 local terms energy: -70.246690 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -226.774738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.774738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.917893 (E_RNA) where: Base-Base interactions energy: -156.443 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.092 local terms energy: -70.382898 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -15.679 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -231.390638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.390638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.393492 (E_RNA) where: Base-Base interactions energy: -165.886 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.115 local terms energy: -65.392797 where: bonds (distance) C4'-P energy: -8.708 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -222.394033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.394033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.577835 (E_RNA) where: Base-Base interactions energy: -153.843 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.001 local terms energy: -68.733939 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -213.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.825754 (E_RNA) where: Base-Base interactions energy: -148.765 where: short stacking energy: -60.535 Base-Backbone interact. energy: 0.332 local terms energy: -65.393269 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -225.883975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.883975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.931016 (E_RNA) where: Base-Base interactions energy: -157.666 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.156 local terms energy: -68.108595 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -245.776457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.776457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.817367 (E_RNA) where: Base-Base interactions energy: -170.559 where: short stacking energy: -69.995 Base-Backbone interact. energy: -0.155 local terms energy: -75.103545 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -241.490035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.490035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.673945 (E_RNA) where: Base-Base interactions energy: -167.140 where: short stacking energy: -66.422 Base-Backbone interact. energy: -0.012 local terms energy: -74.521853 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -237.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.117126 (E_RNA) where: Base-Base interactions energy: -169.341 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.066 local terms energy: -68.709861 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -236.670909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.670909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137191 (E_RNA) where: Base-Base interactions energy: -163.670 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.711 local terms energy: -72.756237 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -236.719272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.719272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.719630 (E_RNA) where: Base-Base interactions energy: -162.839 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.091 local terms energy: -73.789946 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -226.900968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.900968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.242496 (E_RNA) where: Base-Base interactions energy: -168.668 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.370 local terms energy: -58.204736 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -224.787945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.787945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.229141 (E_RNA) where: Base-Base interactions energy: -156.123 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.212 local terms energy: -68.893363 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -220.799092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.799092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.592098 (E_RNA) where: Base-Base interactions energy: -146.561 where: short stacking energy: -59.150 Base-Backbone interact. energy: -0.058 local terms energy: -74.972891 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -21.624 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -218.994323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.994323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.532478 (E_RNA) where: Base-Base interactions energy: -148.924 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.072 local terms energy: -70.536751 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -211.705975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.988905 (E_RNA) where: Base-Base interactions energy: -135.859 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.005 local terms energy: -76.124731 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -251.208901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.208901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.279285 (E_RNA) where: Base-Base interactions energy: -175.407 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.014 local terms energy: -75.858023 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -243.244911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.244911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.260991 (E_RNA) where: Base-Base interactions energy: -160.893 where: short stacking energy: -69.854 Base-Backbone interact. energy: -0.000 local terms energy: -82.367312 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -250.005217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.005217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.143171 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -66.436 Base-Backbone interact. energy: -0.321 local terms energy: -74.677132 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -16.174 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -229.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.555614 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.312 local terms energy: -64.069436 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -9.982 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -237.307239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.307239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.393171 (E_RNA) where: Base-Base interactions energy: -161.256 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.391 local terms energy: -75.745613 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -232.573571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.573571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800712 (E_RNA) where: Base-Base interactions energy: -161.730 where: short stacking energy: -64.297 Base-Backbone interact. energy: -0.072 local terms energy: -70.998905 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -231.307323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.307323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.401217 (E_RNA) where: Base-Base interactions energy: -162.283 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.152 local terms energy: -68.966208 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -219.588104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.588104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709902 (E_RNA) where: Base-Base interactions energy: -152.966 where: short stacking energy: -62.133 Base-Backbone interact. energy: -0.108 local terms energy: -66.635617 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -207.170663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.170663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.327998 (E_RNA) where: Base-Base interactions energy: -147.911 where: short stacking energy: -60.374 Base-Backbone interact. energy: -0.102 local terms energy: -59.315247 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -214.306518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.306518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466534 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.085 local terms energy: -69.477629 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -251.073226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.073226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.238871 (E_RNA) where: Base-Base interactions energy: -169.381 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.081 local terms energy: -81.776990 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -243.248484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.666927 (E_RNA) where: Base-Base interactions energy: -171.892 where: short stacking energy: -62.199 Base-Backbone interact. energy: 0.234 local terms energy: -72.009331 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -236.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.810009 (E_RNA) where: Base-Base interactions energy: -161.236 where: short stacking energy: -57.474 Base-Backbone interact. energy: -0.088 local terms energy: -75.486094 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -235.643596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.643596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.211972 (E_RNA) where: Base-Base interactions energy: -160.287 where: short stacking energy: -66.664 Base-Backbone interact. energy: -0.602 local terms energy: -75.322742 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -235.956029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.956029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.032097 (E_RNA) where: Base-Base interactions energy: -164.264 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.604 local terms energy: -71.163564 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -226.294510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.294510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.451279 (E_RNA) where: Base-Base interactions energy: -158.108 where: short stacking energy: -66.061 Base-Backbone interact. energy: -0.002 local terms energy: -68.341329 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -228.713883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.026391 (E_RNA) where: Base-Base interactions energy: -158.995 where: short stacking energy: -62.069 Base-Backbone interact. energy: -0.068 local terms energy: -69.963645 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -218.284807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414713 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.057 local terms energy: -72.419394 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -208.333161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.333161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666344 (E_RNA) where: Base-Base interactions energy: -150.326 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.666 local terms energy: -57.673976 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -9.123 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -205.818239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.818239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.818239 (E_RNA) where: Base-Base interactions energy: -134.509 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.009 local terms energy: -71.300052 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -253.156448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.156448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.270855 (E_RNA) where: Base-Base interactions energy: -178.099 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.018 local terms energy: -75.153136 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -242.908640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.908640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917464 (E_RNA) where: Base-Base interactions energy: -165.302 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.042 local terms energy: -77.574116 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -235.258362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.258362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.274807 (E_RNA) where: Base-Base interactions energy: -172.511 where: short stacking energy: -63.394 Base-Backbone interact. energy: 0.645 local terms energy: -63.408988 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -240.177265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.311207 (E_RNA) where: Base-Base interactions energy: -172.130 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.031 local terms energy: -68.149945 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -230.942449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.942449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.151475 (E_RNA) where: Base-Base interactions energy: -168.224 where: short stacking energy: -56.143 Base-Backbone interact. energy: -0.163 local terms energy: -62.765049 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -14.464 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -226.380906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.380906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.705186 (E_RNA) where: Base-Base interactions energy: -151.731 where: short stacking energy: -70.989 Base-Backbone interact. energy: -0.100 local terms energy: -74.873943 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -219.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.132076 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.168 local terms energy: -66.403838 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -218.194908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.194908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.507359 (E_RNA) where: Base-Base interactions energy: -155.876 where: short stacking energy: -61.929 Base-Backbone interact. energy: 0.564 local terms energy: -63.195400 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -13.741 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -219.531430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.531430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.601813 (E_RNA) where: Base-Base interactions energy: -145.777 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.015 local terms energy: -73.809712 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -19.883 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -207.248806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.363611 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -67.747 Base-Backbone interact. energy: -0.010 local terms energy: -60.855236 where: bonds (distance) C4'-P energy: -6.324 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -249.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.174471 (E_RNA) where: Base-Base interactions energy: -174.358 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.089 local terms energy: -75.727700 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -241.319725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.319725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.390700 (E_RNA) where: Base-Base interactions energy: -165.112 where: short stacking energy: -67.458 Base-Backbone interact. energy: -0.133 local terms energy: -76.145269 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -243.957175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.957175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.060638 (E_RNA) where: Base-Base interactions energy: -166.519 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.115 local terms energy: -77.426262 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -241.935418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.935418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.078962 (E_RNA) where: Base-Base interactions energy: -180.744 where: short stacking energy: -62.297 Base-Backbone interact. energy: 0.713 local terms energy: -62.048356 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -5.135 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -230.093176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.093176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.711397 (E_RNA) where: Base-Base interactions energy: -160.943 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.144 local terms energy: -69.624450 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -226.522068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.522068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.690365 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.001 local terms energy: -71.560874 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -20.075 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -219.000539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.000539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.116133 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.017 local terms energy: -74.415234 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -216.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.341074 (E_RNA) where: Base-Base interactions energy: -143.901 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.093 local terms energy: -72.347578 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -215.592811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.625277 (E_RNA) where: Base-Base interactions energy: -150.451 where: short stacking energy: -63.982 Base-Backbone interact. energy: -0.006 local terms energy: -65.167545 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -10.455 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -208.888115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.918548 (E_RNA) where: Base-Base interactions energy: -140.127 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.065 local terms energy: -68.727056 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -245.416191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.416191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.623122 (E_RNA) where: Base-Base interactions energy: -168.208 where: short stacking energy: -68.823 Base-Backbone interact. energy: 0.175 local terms energy: -77.589756 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -248.998794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.998794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.074547 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.232 local terms energy: -84.963845 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -243.704047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.704047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.966693 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -66.561 Base-Backbone interact. energy: -0.106 local terms energy: -73.326638 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -237.400972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.610204 (E_RNA) where: Base-Base interactions energy: -166.534 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.328 local terms energy: -70.748019 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -240.959348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.137182 (E_RNA) where: Base-Base interactions energy: -174.827 where: short stacking energy: -56.852 Base-Backbone interact. energy: -0.559 local terms energy: -65.751059 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -225.710408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.710408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.755937 (E_RNA) where: Base-Base interactions energy: -154.231 where: short stacking energy: -60.515 Base-Backbone interact. energy: -0.067 local terms energy: -71.458623 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -227.418518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.418518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.676888 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -64.068 Base-Backbone interact. energy: 0.442 local terms energy: -70.717308 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -229.413786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.413786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.488691 (E_RNA) where: Base-Base interactions energy: -157.502 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.001 local terms energy: -71.986074 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -8.904 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -226.279051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.279051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357568 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.103 local terms energy: -70.398044 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -206.748465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.748465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.752365 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.214 local terms energy: -61.051332 where: bonds (distance) C4'-P energy: -9.698 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -245.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.842978 (E_RNA) where: Base-Base interactions energy: -163.632 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.017 local terms energy: -82.194292 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -244.513524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.658136 (E_RNA) where: Base-Base interactions energy: -166.558 where: short stacking energy: -69.642 Base-Backbone interact. energy: -0.007 local terms energy: -78.092845 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -240.074662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.074662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.074662 (E_RNA) where: Base-Base interactions energy: -164.987 where: short stacking energy: -72.839 Base-Backbone interact. energy: -0.027 local terms energy: -75.061114 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -235.748974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.748974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.065139 (E_RNA) where: Base-Base interactions energy: -162.870 where: short stacking energy: -66.006 Base-Backbone interact. energy: -0.101 local terms energy: -73.094506 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -228.893602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.974495 (E_RNA) where: Base-Base interactions energy: -155.951 where: short stacking energy: -65.967 Base-Backbone interact. energy: -0.105 local terms energy: -72.918129 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -225.500656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.500656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.638387 (E_RNA) where: Base-Base interactions energy: -169.082 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.006 local terms energy: -56.551073 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -221.524130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.524130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.196378 (E_RNA) where: Base-Base interactions energy: -159.694 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.241 local terms energy: -62.261490 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -225.158185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.158185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.187190 (E_RNA) where: Base-Base interactions energy: -162.721 where: short stacking energy: -63.808 Base-Backbone interact. energy: -0.102 local terms energy: -62.363936 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -219.584594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.726458 (E_RNA) where: Base-Base interactions energy: -155.411 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.075 local terms energy: -64.240407 where: bonds (distance) C4'-P energy: -6.179 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -209.498151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.498151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.748152 (E_RNA) where: Base-Base interactions energy: -150.382 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.060 local terms energy: -59.306279 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -246.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.525410 (E_RNA) where: Base-Base interactions energy: -165.033 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.007 local terms energy: -81.485413 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -240.399649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.399649 (E_RNA) where: Base-Base interactions energy: -162.019 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.136 local terms energy: -78.244969 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -235.237225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.393739 (E_RNA) where: Base-Base interactions energy: -161.877 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.397 local terms energy: -73.120200 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -230.542042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.542042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.604728 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.004 local terms energy: -59.773239 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -7.267 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -232.370581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.370581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.532872 (E_RNA) where: Base-Base interactions energy: -161.042 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.927 local terms energy: -70.564306 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -11.034 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -226.275193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.275193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.309141 (E_RNA) where: Base-Base interactions energy: -156.523 where: short stacking energy: -61.639 Base-Backbone interact. energy: -0.010 local terms energy: -69.776671 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -220.288703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.631586 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -60.923 Base-Backbone interact. energy: -0.174 local terms energy: -72.631841 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -221.488628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.488628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.656784 (E_RNA) where: Base-Base interactions energy: -149.142 where: short stacking energy: -58.071 Base-Backbone interact. energy: -0.006 local terms energy: -72.508885 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -228.901118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.901118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.998968 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.202 local terms energy: -69.119994 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -213.416205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.416205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.875384 (E_RNA) where: Base-Base interactions energy: -159.962 where: short stacking energy: -64.200 Base-Backbone interact. energy: 0.173 local terms energy: -54.087004 where: bonds (distance) C4'-P energy: -7.823 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -248.009470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.009470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.030842 (E_RNA) where: Base-Base interactions energy: -172.942 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.069 local terms energy: -75.020512 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -243.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.520873 (E_RNA) where: Base-Base interactions energy: -170.080 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.027 local terms energy: -73.413937 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -238.404185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.404185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.417875 (E_RNA) where: Base-Base interactions energy: -162.416 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.050 local terms energy: -75.951782 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -17.035 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -235.304743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.304743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421657 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -59.090 Base-Backbone interact. energy: -0.012 local terms energy: -78.855140 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -227.242686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.242686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.498732 (E_RNA) where: Base-Base interactions energy: -153.222 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.166 local terms energy: -74.110748 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -229.388735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.388735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.475107 (E_RNA) where: Base-Base interactions energy: -158.701 where: short stacking energy: -56.917 Base-Backbone interact. energy: 1.227 local terms energy: -72.000781 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -222.585929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.585929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.690840 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.145 local terms energy: -66.150722 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -215.784361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.784361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.377038 (E_RNA) where: Base-Base interactions energy: -153.210 where: short stacking energy: -45.351 Base-Backbone interact. energy: -0.466 local terms energy: -62.701503 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -203.253870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.253870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.168162 (E_RNA) where: Base-Base interactions energy: -142.545 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.100 local terms energy: -61.523107 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -218.797730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.126555 (E_RNA) where: Base-Base interactions energy: -150.332 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.100 local terms energy: -68.694294 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -249.653102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.653102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.881319 (E_RNA) where: Base-Base interactions energy: -171.496 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.221 local terms energy: -78.164351 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -241.543309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.543309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726898 (E_RNA) where: Base-Base interactions energy: -157.171 where: short stacking energy: -63.820 Base-Backbone interact. energy: -0.495 local terms energy: -84.060719 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -239.484961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.484961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.940277 (E_RNA) where: Base-Base interactions energy: -162.677 where: short stacking energy: -59.888 Base-Backbone interact. energy: -0.092 local terms energy: -77.171114 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -18.016 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -243.730256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.730256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.808793 (E_RNA) where: Base-Base interactions energy: -168.131 where: short stacking energy: -67.219 Base-Backbone interact. energy: -0.095 local terms energy: -75.582993 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -19.116 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -231.697538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.697538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768848 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.244 local terms energy: -68.139286 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -224.567668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.901938 (E_RNA) where: Base-Base interactions energy: -156.489 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.065 local terms energy: -68.348169 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -227.997888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.997888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.524211 (E_RNA) where: Base-Base interactions energy: -154.588 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.156 local terms energy: -73.779705 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -220.867253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.867253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.100015 (E_RNA) where: Base-Base interactions energy: -146.382 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.124 local terms energy: -74.593806 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -213.989639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.989639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.198575 (E_RNA) where: Base-Base interactions energy: -147.283 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.126 local terms energy: -66.789891 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -10.669 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -207.108525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.108525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.188960 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -56.548 Base-Backbone interact. energy: -0.049 local terms energy: -65.111157 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -7.555 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -246.104928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.104928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.160865 (E_RNA) where: Base-Base interactions energy: -168.058 where: short stacking energy: -68.093 Base-Backbone interact. energy: -0.090 local terms energy: -78.013375 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -240.379288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.379288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.780279 (E_RNA) where: Base-Base interactions energy: -172.422 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.015 local terms energy: -68.344064 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -256.875600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.944438 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -68.466 Base-Backbone interact. energy: -0.040 local terms energy: -80.273773 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -234.191584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.191584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.219845 (E_RNA) where: Base-Base interactions energy: -156.504 where: short stacking energy: -65.481 Base-Backbone interact. energy: -0.008 local terms energy: -77.708101 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -225.831150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.831150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.900501 (E_RNA) where: Base-Base interactions energy: -148.585 where: short stacking energy: -61.624 Base-Backbone interact. energy: 0.950 local terms energy: -78.265706 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -230.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671874 (E_RNA) where: Base-Base interactions energy: -155.443 where: short stacking energy: -65.315 Base-Backbone interact. energy: 0.262 local terms energy: -75.491713 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -236.463862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.463862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.535800 (E_RNA) where: Base-Base interactions energy: -166.372 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.026 local terms energy: -70.138090 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -216.886110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.933289 (E_RNA) where: Base-Base interactions energy: -150.867 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.009 local terms energy: -66.056684 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -211.584984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.584984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.759850 (E_RNA) where: Base-Base interactions energy: -153.774 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.107 local terms energy: -57.879341 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -211.432677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.432677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.496373 (E_RNA) where: Base-Base interactions energy: -151.544 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.084 local terms energy: -59.867711 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -10.285 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -247.161554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.161554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.253860 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.100 local terms energy: -77.827730 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -251.920788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.920788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.038015 (E_RNA) where: Base-Base interactions energy: -179.686 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.186 local terms energy: -72.165896 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -233.831796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.831796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125683 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -64.320 Base-Backbone interact. energy: -0.044 local terms energy: -63.222436 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -237.977938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.977938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.024081 (E_RNA) where: Base-Base interactions energy: -156.814 where: short stacking energy: -62.542 Base-Backbone interact. energy: 0.077 local terms energy: -81.287356 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -230.241190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.241190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.408049 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -69.707 Base-Backbone interact. energy: 3.070 local terms energy: -73.446547 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -231.451209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.564324 (E_RNA) where: Base-Base interactions energy: -157.831 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.285 local terms energy: -73.447906 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -223.528249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.528249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.655148 (E_RNA) where: Base-Base interactions energy: -150.906 where: short stacking energy: -61.245 Base-Backbone interact. energy: -0.502 local terms energy: -72.247818 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -211.928432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.928432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.207090 (E_RNA) where: Base-Base interactions energy: -142.653 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.056 local terms energy: -69.498186 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -210.808079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.808079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855942 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -54.013 Base-Backbone interact. energy: -0.156 local terms energy: -69.269069 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -208.974537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.974537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.490582 (E_RNA) where: Base-Base interactions energy: -151.349 where: short stacking energy: -57.305 Base-Backbone interact. energy: -0.378 local terms energy: -57.763473 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -253.515885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.599568 (E_RNA) where: Base-Base interactions energy: -172.906 where: short stacking energy: -66.646 Base-Backbone interact. energy: -0.040 local terms energy: -80.653621 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -244.321578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.321578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449847 (E_RNA) where: Base-Base interactions energy: -168.069 where: short stacking energy: -68.660 Base-Backbone interact. energy: -0.096 local terms energy: -76.285055 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -238.570789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.570789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.683251 (E_RNA) where: Base-Base interactions energy: -170.479 where: short stacking energy: -65.832 Base-Backbone interact. energy: 0.426 local terms energy: -68.630240 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -233.047138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.047138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.122062 (E_RNA) where: Base-Base interactions energy: -155.247 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.006 local terms energy: -77.869014 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -236.429179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.429179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.281218 (E_RNA) where: Base-Base interactions energy: -179.106 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.057 local terms energy: -58.118546 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -9.421 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -16.606 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -233.742119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.209894 (E_RNA) where: Base-Base interactions energy: -167.317 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.303 local terms energy: -66.589582 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -224.206557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309021 (E_RNA) where: Base-Base interactions energy: -158.836 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.030 local terms energy: -65.443083 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -219.278131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.278131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645583 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -57.727 Base-Backbone interact. energy: 1.003 local terms energy: -68.498328 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -215.820828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.820828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.427077 (E_RNA) where: Base-Base interactions energy: -146.323 where: short stacking energy: -66.123 Base-Backbone interact. energy: -0.016 local terms energy: -70.088046 where: bonds (distance) C4'-P energy: -8.734 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -21.159 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -211.210219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.210219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.596968 (E_RNA) where: Base-Base interactions energy: -138.454 where: short stacking energy: -48.688 Base-Backbone interact. energy: -0.172 local terms energy: -72.970919 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -252.456899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.456899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.638118 (E_RNA) where: Base-Base interactions energy: -182.671 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.044 local terms energy: -69.922949 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -242.507000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.507000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.577614 (E_RNA) where: Base-Base interactions energy: -160.959 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.026 local terms energy: -81.593079 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -235.133423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237941 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.112 local terms energy: -74.998096 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -237.693789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.693789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.827078 (E_RNA) where: Base-Base interactions energy: -161.482 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.069 local terms energy: -76.276001 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -236.059493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.059493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138554 (E_RNA) where: Base-Base interactions energy: -162.039 where: short stacking energy: -68.408 Base-Backbone interact. energy: -1.449 local terms energy: -72.650946 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -233.629525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.629525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.090400 (E_RNA) where: Base-Base interactions energy: -152.549 where: short stacking energy: -71.142 Base-Backbone interact. energy: -0.634 local terms energy: -80.907873 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -214.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.801656 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.877 local terms energy: -71.216840 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -210.116615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.116615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.446632 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.973 local terms energy: -71.525871 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -210.142635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543621 (E_RNA) where: Base-Base interactions energy: -148.102 where: short stacking energy: -55.260 Base-Backbone interact. energy: -0.097 local terms energy: -62.344589 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -211.730797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.730797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.746033 (E_RNA) where: Base-Base interactions energy: -149.507 where: short stacking energy: -62.943 Base-Backbone interact. energy: 0.295 local terms energy: -62.534149 where: bonds (distance) C4'-P energy: -5.131 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -239.173982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207824 (E_RNA) where: Base-Base interactions energy: -175.521 where: short stacking energy: -61.515 Base-Backbone interact. energy: -0.002 local terms energy: -63.684970 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -242.912573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.912573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.248285 (E_RNA) where: Base-Base interactions energy: -164.623 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.007 local terms energy: -78.618184 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -246.803646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.803646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.858125 (E_RNA) where: Base-Base interactions energy: -167.018 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.039 local terms energy: -79.800687 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -244.582122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710552 (E_RNA) where: Base-Base interactions energy: -170.268 where: short stacking energy: -70.659 Base-Backbone interact. energy: -0.002 local terms energy: -74.441059 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -233.844632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.028252 (E_RNA) where: Base-Base interactions energy: -157.196 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.990 local terms energy: -75.842878 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -227.047629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.047629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.054610 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.001 local terms energy: -71.814938 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -230.518910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.518910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.518910 (E_RNA) where: Base-Base interactions energy: -154.416 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.004 local terms energy: -76.099384 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -220.439247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.439247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.901433 (E_RNA) where: Base-Base interactions energy: -153.991 where: short stacking energy: -68.179 Base-Backbone interact. energy: -0.037 local terms energy: -66.872788 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -214.970745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.970745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.100804 (E_RNA) where: Base-Base interactions energy: -155.938 where: short stacking energy: -58.789 Base-Backbone interact. energy: -0.146 local terms energy: -59.017179 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -205.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.481569 (E_RNA) where: Base-Base interactions energy: -140.760 where: short stacking energy: -48.171 Base-Backbone interact. energy: -0.093 local terms energy: -64.628362 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -246.151820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.151820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.204405 (E_RNA) where: Base-Base interactions energy: -166.038 where: short stacking energy: -71.333 Base-Backbone interact. energy: 0.275 local terms energy: -80.441818 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -245.305866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.305866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101039 (E_RNA) where: Base-Base interactions energy: -169.420 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.089 local terms energy: -76.592647 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -244.123066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.123066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.191306 (E_RNA) where: Base-Base interactions energy: -173.111 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.261 local terms energy: -70.819953 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -247.009167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.009167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.046473 (E_RNA) where: Base-Base interactions energy: -172.064 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.051 local terms energy: -74.931873 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -20.184 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -231.442494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.442494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.802960 (E_RNA) where: Base-Base interactions energy: -154.981 where: short stacking energy: -67.193 Base-Backbone interact. energy: -0.094 local terms energy: -76.728387 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -237.731786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.731786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779887 (E_RNA) where: Base-Base interactions energy: -161.921 where: short stacking energy: -62.944 Base-Backbone interact. energy: -0.074 local terms energy: -75.784559 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -218.744252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.744252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.185987 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -58.479 Base-Backbone interact. energy: -1.344 local terms energy: -60.727633 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -227.627116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.627116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.893422 (E_RNA) where: Base-Base interactions energy: -157.783 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.005 local terms energy: -70.105285 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -4.316 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -222.688433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.769165 (E_RNA) where: Base-Base interactions energy: -154.918 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.446 local terms energy: -67.405303 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -207.618834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.618834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.787829 (E_RNA) where: Base-Base interactions energy: -140.096 where: short stacking energy: -52.374 Base-Backbone interact. energy: -0.102 local terms energy: -67.589814 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -9.744 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -247.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.163003 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -69.990 Base-Backbone interact. energy: -0.000 local terms energy: -82.336545 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -251.587572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.587572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.686148 (E_RNA) where: Base-Base interactions energy: -180.458 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.212 local terms energy: -71.015729 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -243.591919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.666856 (E_RNA) where: Base-Base interactions energy: -161.402 where: short stacking energy: -65.678 Base-Backbone interact. energy: -0.010 local terms energy: -82.254314 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -233.694046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.694046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.877595 (E_RNA) where: Base-Base interactions energy: -158.764 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.040 local terms energy: -75.072914 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -230.225125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.422284 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.013 local terms energy: -73.742564 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -234.436045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.436045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.508812 (E_RNA) where: Base-Base interactions energy: -159.632 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.016 local terms energy: -74.860326 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -221.320013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.320013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.320013 (E_RNA) where: Base-Base interactions energy: -149.553 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.033 local terms energy: -71.734070 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -218.397506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.397506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.682926 (E_RNA) where: Base-Base interactions energy: -147.427 where: short stacking energy: -59.590 Base-Backbone interact. energy: -0.011 local terms energy: -71.244806 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -20.472 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -224.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.295940 (E_RNA) where: Base-Base interactions energy: -155.208 where: short stacking energy: -67.824 Base-Backbone interact. energy: -0.004 local terms energy: -70.084000 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -213.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.718210 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -54.913 Base-Backbone interact. energy: -0.851 local terms energy: -71.656064 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -245.709038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.882039 (E_RNA) where: Base-Base interactions energy: -174.151 where: short stacking energy: -64.940 Base-Backbone interact. energy: -0.102 local terms energy: -71.629286 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -246.316867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.316867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.392820 (E_RNA) where: Base-Base interactions energy: -167.953 where: short stacking energy: -71.197 Base-Backbone interact. energy: -0.004 local terms energy: -78.435275 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -244.904785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.904785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.369497 (E_RNA) where: Base-Base interactions energy: -166.753 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.636 local terms energy: -77.980029 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -230.186338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.186338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.258301 (E_RNA) where: Base-Base interactions energy: -155.253 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.078 local terms energy: -74.927050 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -226.832652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.832652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.995068 (E_RNA) where: Base-Base interactions energy: -159.789 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.024 local terms energy: -67.181587 where: bonds (distance) C4'-P energy: -6.432 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -229.533821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.533821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.648374 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.232 local terms energy: -72.674745 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -11.926 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -232.357425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.600544 (E_RNA) where: Base-Base interactions energy: -153.409 where: short stacking energy: -63.902 Base-Backbone interact. energy: -0.013 local terms energy: -79.178471 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -218.886611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.886611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.060879 (E_RNA) where: Base-Base interactions energy: -149.574 where: short stacking energy: -54.732 Base-Backbone interact. energy: -0.155 local terms energy: -69.331167 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -218.336361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.336361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.425586 (E_RNA) where: Base-Base interactions energy: -156.775 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.033 local terms energy: -61.617796 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -213.306594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.306594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.747785 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -50.372 Base-Backbone interact. energy: -0.063 local terms energy: -56.808620 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -240.148386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.148386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756781 (E_RNA) where: Base-Base interactions energy: -168.998 where: short stacking energy: -64.751 Base-Backbone interact. energy: -0.088 local terms energy: -71.671271 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -244.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.982885 (E_RNA) where: Base-Base interactions energy: -170.136 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.069 local terms energy: -74.778594 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -8.468 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -237.325412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.474829 (E_RNA) where: Base-Base interactions energy: -171.424 where: short stacking energy: -66.777 Base-Backbone interact. energy: 0.152 local terms energy: -66.202681 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -230.743658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.743658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778282 (E_RNA) where: Base-Base interactions energy: -153.958 where: short stacking energy: -65.668 Base-Backbone interact. energy: -0.011 local terms energy: -76.809355 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -228.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.277788 (E_RNA) where: Base-Base interactions energy: -162.256 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.090 local terms energy: -65.931642 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -231.858854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.858854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.904766 (E_RNA) where: Base-Base interactions energy: -166.428 where: short stacking energy: -62.440 Base-Backbone interact. energy: -0.073 local terms energy: -65.403298 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -227.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523923 (E_RNA) where: Base-Base interactions energy: -156.903 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.099 local terms energy: -70.521502 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -219.776040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.776040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.237356 (E_RNA) where: Base-Base interactions energy: -161.311 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.362 local terms energy: -58.564224 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -4.091 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -234.701027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.701027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.092885 (E_RNA) where: Base-Base interactions energy: -161.607 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.041 local terms energy: -73.444993 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -205.151474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.151474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.349549 (E_RNA) where: Base-Base interactions energy: -138.688 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.004 local terms energy: -66.656868 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -238.791264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.791264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.100344 (E_RNA) where: Base-Base interactions energy: -163.338 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.006 local terms energy: -75.756697 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -241.324394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.324394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.558720 (E_RNA) where: Base-Base interactions energy: -172.988 where: short stacking energy: -61.106 Base-Backbone interact. energy: -0.018 local terms energy: -68.552762 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -240.681826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.681826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831278 (E_RNA) where: Base-Base interactions energy: -164.225 where: short stacking energy: -66.038 Base-Backbone interact. energy: 0.714 local terms energy: -77.319505 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -233.625953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822146 (E_RNA) where: Base-Base interactions energy: -168.381 where: short stacking energy: -69.504 Base-Backbone interact. energy: -0.094 local terms energy: -65.347295 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -234.674791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.674791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.039933 (E_RNA) where: Base-Base interactions energy: -165.392 where: short stacking energy: -60.095 Base-Backbone interact. energy: -0.299 local terms energy: -69.348697 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -224.386885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.386885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.525060 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -61.402 Base-Backbone interact. energy: -0.062 local terms energy: -73.787051 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -11.238 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -221.682082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.682082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208536 (E_RNA) where: Base-Base interactions energy: -158.352 where: short stacking energy: -61.583 Base-Backbone interact. energy: -0.097 local terms energy: -63.758951 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -8.242 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -217.029180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.029180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.084652 (E_RNA) where: Base-Base interactions energy: -155.947 where: short stacking energy: -65.772 Base-Backbone interact. energy: -0.016 local terms energy: -61.121443 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -9.620 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -224.315380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.691623 (E_RNA) where: Base-Base interactions energy: -147.712 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.002 local terms energy: -76.977203 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -215.289126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.289126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.476899 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -54.107 Base-Backbone interact. energy: -0.193 local terms energy: -64.361828 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -246.427226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.427226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476671 (E_RNA) where: Base-Base interactions energy: -166.080 where: short stacking energy: -61.717 Base-Backbone interact. energy: -0.011 local terms energy: -80.386250 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -243.737274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.737274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.821728 (E_RNA) where: Base-Base interactions energy: -168.271 where: short stacking energy: -71.792 Base-Backbone interact. energy: -0.032 local terms energy: -75.518652 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -240.576517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.576517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.611198 (E_RNA) where: Base-Base interactions energy: -168.195 where: short stacking energy: -64.434 Base-Backbone interact. energy: -0.046 local terms energy: -72.370416 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -237.776189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.776189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.993501 (E_RNA) where: Base-Base interactions energy: -162.652 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.257 local terms energy: -75.084316 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -232.519165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.871496 (E_RNA) where: Base-Base interactions energy: -159.670 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.001 local terms energy: -73.200456 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -21.552 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -232.426415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.426415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.703496 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.076 local terms energy: -76.122184 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -226.666756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.666756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.851492 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.008 local terms energy: -74.445326 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -218.164680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.164680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.248743 (E_RNA) where: Base-Base interactions energy: -155.565 where: short stacking energy: -57.268 Base-Backbone interact. energy: -0.110 local terms energy: -62.573423 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -12.962 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -16.376 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -212.057511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.057511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.071507 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -56.757 Base-Backbone interact. energy: -0.232 local terms energy: -62.848850 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -214.116987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.390328 (E_RNA) where: Base-Base interactions energy: -144.818 where: short stacking energy: -59.408 Base-Backbone interact. energy: -0.160 local terms energy: -69.412063 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -245.065495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.065495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.135661 (E_RNA) where: Base-Base interactions energy: -172.673 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.176 local terms energy: -72.286880 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -246.531933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.531933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.712451 (E_RNA) where: Base-Base interactions energy: -171.675 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.884 local terms energy: -74.153731 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -244.368065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.368065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.622256 (E_RNA) where: Base-Base interactions energy: -170.331 where: short stacking energy: -65.876 Base-Backbone interact. energy: -0.001 local terms energy: -74.290018 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -232.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911961 (E_RNA) where: Base-Base interactions energy: -162.758 where: short stacking energy: -61.900 Base-Backbone interact. energy: -0.003 local terms energy: -70.151074 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -233.078568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.078568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.288150 (E_RNA) where: Base-Base interactions energy: -157.827 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.295 local terms energy: -75.166911 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -230.920227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.920227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.058153 (E_RNA) where: Base-Base interactions energy: -155.003 where: short stacking energy: -65.620 Base-Backbone interact. energy: -0.099 local terms energy: -75.955599 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -228.740164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.740164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.087675 (E_RNA) where: Base-Base interactions energy: -157.256 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.108 local terms energy: -71.723839 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -225.755874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.755874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.992962 (E_RNA) where: Base-Base interactions energy: -151.374 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.028 local terms energy: -74.590368 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -217.110353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.110353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.236563 (E_RNA) where: Base-Base interactions energy: -155.160 where: short stacking energy: -65.624 Base-Backbone interact. energy: 0.427 local terms energy: -62.503688 where: bonds (distance) C4'-P energy: -9.129 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -206.334177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.542347 (E_RNA) where: Base-Base interactions energy: -152.281 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.010 local terms energy: -54.252001 where: bonds (distance) C4'-P energy: -7.711 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -252.091185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.091185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648598 (E_RNA) where: Base-Base interactions energy: -183.205 where: short stacking energy: -64.487 Base-Backbone interact. energy: -0.030 local terms energy: -69.413526 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -17.324 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -239.603977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.603977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.717013 (E_RNA) where: Base-Base interactions energy: -169.897 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.008 local terms energy: -69.811496 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -239.827687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.827687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.870408 (E_RNA) where: Base-Base interactions energy: -162.369 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.009 local terms energy: -77.492292 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -236.676642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.692322 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -60.767 Base-Backbone interact. energy: -0.570 local terms energy: -72.901025 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -6.813 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -227.940177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.940177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.965066 (E_RNA) where: Base-Base interactions energy: -155.581 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.049 local terms energy: -72.335716 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -225.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.119644 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -61.616 Base-Backbone interact. energy: 0.105 local terms energy: -72.321323 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -16.374 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -222.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268345 (E_RNA) where: Base-Base interactions energy: -158.845 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.161 local terms energy: -63.262719 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -214.864323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.864323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.983507 (E_RNA) where: Base-Base interactions energy: -150.686 where: short stacking energy: -58.256 Base-Backbone interact. energy: -0.033 local terms energy: -64.264038 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -216.124958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.124958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.346240 (E_RNA) where: Base-Base interactions energy: -143.275 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.004 local terms energy: -73.066720 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -212.176748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.176748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.568393 (E_RNA) where: Base-Base interactions energy: -144.592 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.019 local terms energy: -67.958093 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -251.873856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.215380 (E_RNA) where: Base-Base interactions energy: -172.219 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.400 local terms energy: -79.596176 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -245.797455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.797455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.840324 (E_RNA) where: Base-Base interactions energy: -161.968 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.164 local terms energy: -83.708335 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -237.233298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.334419 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.001 local terms energy: -73.714514 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -242.257653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.257653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.303302 (E_RNA) where: Base-Base interactions energy: -170.034 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.109 local terms energy: -72.159778 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -20.626 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -227.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.182174 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.978 local terms energy: -71.913842 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -220.674704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.989170 (E_RNA) where: Base-Base interactions energy: -151.295 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.012 local terms energy: -69.681886 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -221.454448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.454448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.736378 (E_RNA) where: Base-Base interactions energy: -150.098 where: short stacking energy: -56.133 Base-Backbone interact. energy: -0.230 local terms energy: -71.407851 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -11.272 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -226.213079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.213079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.239172 (E_RNA) where: Base-Base interactions energy: -154.052 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.002 local terms energy: -72.185553 where: bonds (distance) C4'-P energy: -8.686 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -213.201832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.201832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.272762 (E_RNA) where: Base-Base interactions energy: -155.775 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.196 local terms energy: -57.301305 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -209.886523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.886523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.040028 (E_RNA) where: Base-Base interactions energy: -148.292 where: short stacking energy: -56.258 Base-Backbone interact. energy: -0.040 local terms energy: -61.708672 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -245.318966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.318966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.611482 (E_RNA) where: Base-Base interactions energy: -182.075 where: short stacking energy: -64.514 Base-Backbone interact. energy: 0.386 local terms energy: -63.922832 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -241.023545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.023545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055454 (E_RNA) where: Base-Base interactions energy: -164.168 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.199 local terms energy: -76.687937 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -234.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.690700 (E_RNA) where: Base-Base interactions energy: -158.463 where: short stacking energy: -60.547 Base-Backbone interact. energy: -1.025 local terms energy: -75.202037 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -232.328994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.328994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.593399 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.136 local terms energy: -80.294746 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -217.157497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.157497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.303129 (E_RNA) where: Base-Base interactions energy: -153.903 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.042 local terms energy: -63.357834 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -226.027444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.027444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303484 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.007 local terms energy: -74.311956 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -230.877529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897880 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -63.721 Base-Backbone interact. energy: -0.047 local terms energy: -77.578110 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -21.989 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -213.760975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.760975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.870994 (E_RNA) where: Base-Base interactions energy: -143.360 where: short stacking energy: -57.426 Base-Backbone interact. energy: -0.003 local terms energy: -70.507287 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -211.265722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.265722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.398542 (E_RNA) where: Base-Base interactions energy: -153.018 where: short stacking energy: -67.468 Base-Backbone interact. energy: -0.010 local terms energy: -58.370839 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -207.027610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.559345 (E_RNA) where: Base-Base interactions energy: -139.817 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.090 local terms energy: -67.652651 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -251.828397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.006905 (E_RNA) where: Base-Base interactions energy: -174.124 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.473 local terms energy: -77.410212 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -239.821380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.821380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.996737 (E_RNA) where: Base-Base interactions energy: -165.257 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.651 local terms energy: -74.088916 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -247.725736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.725736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.826303 (E_RNA) where: Base-Base interactions energy: -171.676 where: short stacking energy: -68.379 Base-Backbone interact. energy: -0.513 local terms energy: -75.637522 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -236.984236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.984236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.329640 (E_RNA) where: Base-Base interactions energy: -166.925 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.075 local terms energy: -70.329399 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -228.893918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.132286 (E_RNA) where: Base-Base interactions energy: -158.274 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.074 local terms energy: -70.784463 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -233.317346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.401489 (E_RNA) where: Base-Base interactions energy: -153.189 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.110 local terms energy: -80.102168 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -19.961 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -222.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.979230 (E_RNA) where: Base-Base interactions energy: -155.250 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.098 local terms energy: -67.631296 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -222.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.377228 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -67.989 Base-Backbone interact. energy: -0.063 local terms energy: -68.588753 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -18.099 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -225.981437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.981437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.207124 (E_RNA) where: Base-Base interactions energy: -152.717 where: short stacking energy: -65.678 Base-Backbone interact. energy: 0.462 local terms energy: -73.952014 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -208.453126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.572456 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -52.947 Base-Backbone interact. energy: -0.792 local terms energy: -65.070000 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -255.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.412787 (E_RNA) where: Base-Base interactions energy: -185.848 where: short stacking energy: -73.748 Base-Backbone interact. energy: -0.022 local terms energy: -69.542054 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -241.186558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.186558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.439557 (E_RNA) where: Base-Base interactions energy: -167.846 where: short stacking energy: -66.529 Base-Backbone interact. energy: 0.592 local terms energy: -74.185612 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -241.100601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.100601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.202457 (E_RNA) where: Base-Base interactions energy: -171.758 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.747 local terms energy: -68.697786 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -237.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.314388 (E_RNA) where: Base-Base interactions energy: -171.054 where: short stacking energy: -61.231 Base-Backbone interact. energy: -0.026 local terms energy: -66.234349 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -238.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.502001 (E_RNA) where: Base-Base interactions energy: -163.995 where: short stacking energy: -70.474 Base-Backbone interact. energy: -0.008 local terms energy: -74.499532 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -229.131628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.131628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.221623 (E_RNA) where: Base-Base interactions energy: -156.876 where: short stacking energy: -68.124 Base-Backbone interact. energy: 0.693 local terms energy: -73.038597 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -215.972865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.972865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.215420 (E_RNA) where: Base-Base interactions energy: -150.821 where: short stacking energy: -61.582 Base-Backbone interact. energy: -0.263 local terms energy: -65.132178 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -220.678473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.678473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.717563 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -62.077 Base-Backbone interact. energy: -0.079 local terms energy: -71.063433 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -216.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255198 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -55.738 Base-Backbone interact. energy: -0.015 local terms energy: -71.221908 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -207.098521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.147873 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -58.465 Base-Backbone interact. energy: -0.159 local terms energy: -55.544581 where: bonds (distance) C4'-P energy: -5.595 bonds (distance) P-C4' energy: -10.627 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -242.899002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.899002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.995310 (E_RNA) where: Base-Base interactions energy: -170.123 where: short stacking energy: -66.485 Base-Backbone interact. energy: 0.053 local terms energy: -72.924416 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -241.582365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.582365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.977827 (E_RNA) where: Base-Base interactions energy: -167.627 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.075 local terms energy: -74.275303 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -12.161 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -237.452997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.452997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.497308 (E_RNA) where: Base-Base interactions energy: -169.737 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.005 local terms energy: -67.755443 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -236.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.821409 (E_RNA) where: Base-Base interactions energy: -163.362 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.001 local terms energy: -73.457970 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -225.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302370 (E_RNA) where: Base-Base interactions energy: -152.422 where: short stacking energy: -64.506 Base-Backbone interact. energy: -0.047 local terms energy: -72.832564 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -230.892649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.892649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.151520 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.025 local terms energy: -67.538781 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -226.640008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.640008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.660456 (E_RNA) where: Base-Base interactions energy: -164.169 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.143 local terms energy: -62.348495 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -9.835 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -206.826226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.826226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.388657 (E_RNA) where: Base-Base interactions energy: -143.123 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.151 local terms energy: -64.114529 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -219.695499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.695499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.802774 (E_RNA) where: Base-Base interactions energy: -153.724 where: short stacking energy: -60.178 Base-Backbone interact. energy: -0.125 local terms energy: -65.952847 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -207.524923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.637752 (E_RNA) where: Base-Base interactions energy: -145.987 where: short stacking energy: -54.234 Base-Backbone interact. energy: -0.294 local terms energy: -61.356720 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -250.427598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.427598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.527848 (E_RNA) where: Base-Base interactions energy: -173.117 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.447 local terms energy: -76.963506 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -249.892089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.892089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.922363 (E_RNA) where: Base-Base interactions energy: -175.606 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.128 local terms energy: -74.188973 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -241.774444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.774444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.898910 (E_RNA) where: Base-Base interactions energy: -165.148 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.001 local terms energy: -76.749918 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -237.606143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.606143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779438 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -60.524 Base-Backbone interact. energy: -0.484 local terms energy: -77.076704 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -239.303220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.303220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.694880 (E_RNA) where: Base-Base interactions energy: -157.966 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.021 local terms energy: -81.707805 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -224.143154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.143154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.367482 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.437 local terms energy: -70.430567 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -221.076262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.079838 (E_RNA) where: Base-Base interactions energy: -154.525 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.104 local terms energy: -66.450969 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -217.907282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.309000 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.028 local terms energy: -67.630029 where: bonds (distance) C4'-P energy: -6.212 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -21.508 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -215.043669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.043669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.270675 (E_RNA) where: Base-Base interactions energy: -140.699 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.013 local terms energy: -74.558307 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -18.714 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -204.034951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.034951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.405465 (E_RNA) where: Base-Base interactions energy: -142.349 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.049 local terms energy: -62.007587 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -247.065775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.065775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.130920 (E_RNA) where: Base-Base interactions energy: -171.396 where: short stacking energy: -59.280 Base-Backbone interact. energy: -0.683 local terms energy: -75.052373 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -239.456896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.456896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.559718 (E_RNA) where: Base-Base interactions energy: -170.562 where: short stacking energy: -73.338 Base-Backbone interact. energy: 0.694 local terms energy: -69.692324 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -241.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.611127 (E_RNA) where: Base-Base interactions energy: -161.055 where: short stacking energy: -72.133 Base-Backbone interact. energy: -0.007 local terms energy: -80.548915 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -236.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.413441 (E_RNA) where: Base-Base interactions energy: -160.047 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.084 local terms energy: -76.282222 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -229.133961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.133961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.323979 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -64.580 Base-Backbone interact. energy: 0.254 local terms energy: -72.911458 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -233.521428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.521428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.634352 (E_RNA) where: Base-Base interactions energy: -168.729 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.137 local terms energy: -64.768058 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -9.319 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -222.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.720807 (E_RNA) where: Base-Base interactions energy: -151.658 where: short stacking energy: -63.565 Base-Backbone interact. energy: -0.005 local terms energy: -71.058071 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -216.055528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.055528 (E_RNA) where: Base-Base interactions energy: -158.740 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.261 local terms energy: -57.054978 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -203.206255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.206255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.447872 (E_RNA) where: Base-Base interactions energy: -137.376 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.128 local terms energy: -65.943870 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -209.777119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.777119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.103534 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.287 local terms energy: -62.223018 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -15.146 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -243.566953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.646989 (E_RNA) where: Base-Base interactions energy: -170.525 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.168 local terms energy: -72.953799 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -247.407092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.407092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.452006 (E_RNA) where: Base-Base interactions energy: -170.842 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.101 local terms energy: -76.508590 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -239.893098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.893098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.460700 (E_RNA) where: Base-Base interactions energy: -158.023 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.000 local terms energy: -82.436763 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -234.724460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.724460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.043774 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.003 local terms energy: -76.141256 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -226.351339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.351339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.413931 (E_RNA) where: Base-Base interactions energy: -153.457 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.148 local terms energy: -72.808743 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -226.597941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.597941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.044236 (E_RNA) where: Base-Base interactions energy: -154.013 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.001 local terms energy: -73.030605 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -219.509742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.509742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.567297 (E_RNA) where: Base-Base interactions energy: -143.531 where: short stacking energy: -55.142 Base-Backbone interact. energy: -0.056 local terms energy: -75.980388 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.758 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -227.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.839961 (E_RNA) where: Base-Base interactions energy: -152.410 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.008 local terms energy: -75.422021 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -216.032872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.032872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.587535 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.001 local terms energy: -66.739378 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -214.532709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.532709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613122 (E_RNA) where: Base-Base interactions energy: -154.234 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.043 local terms energy: -60.336002 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -5.954 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -246.930959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.930959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.066055 (E_RNA) where: Base-Base interactions energy: -171.714 where: short stacking energy: -65.882 Base-Backbone interact. energy: -0.098 local terms energy: -75.253824 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -242.141793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.317141 (E_RNA) where: Base-Base interactions energy: -165.405 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.009 local terms energy: -76.903147 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -238.124508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.124508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.196396 (E_RNA) where: Base-Base interactions energy: -171.559 where: short stacking energy: -62.595 Base-Backbone interact. energy: -0.014 local terms energy: -66.623469 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -235.815686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.815686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.944947 (E_RNA) where: Base-Base interactions energy: -158.820 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.030 local terms energy: -77.095082 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -228.872049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.872049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.954531 (E_RNA) where: Base-Base interactions energy: -154.650 where: short stacking energy: -60.865 Base-Backbone interact. energy: -0.042 local terms energy: -74.262292 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -16.063 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -239.850319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.850319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.851229 (E_RNA) where: Base-Base interactions energy: -170.809 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.122 local terms energy: -68.920161 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -213.368691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.376641 (E_RNA) where: Base-Base interactions energy: -150.431 where: short stacking energy: -62.212 Base-Backbone interact. energy: -0.046 local terms energy: -63.899150 where: bonds (distance) C4'-P energy: -8.660 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -16.808 Dist. restrs. and SS energy: 1.008 (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: 229 Temperature: 1.250000 Total energy: -227.326911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.326911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.781693 (E_RNA) where: Base-Base interactions energy: -163.279 where: short stacking energy: -63.800 Base-Backbone interact. energy: -0.064 local terms energy: -64.439217 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -11.458 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -221.609869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.609869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.756591 (E_RNA) where: Base-Base interactions energy: -153.100 where: short stacking energy: -63.941 Base-Backbone interact. energy: -0.008 local terms energy: -68.648670 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -212.145629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.145629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.159012 (E_RNA) where: Base-Base interactions energy: -147.198 where: short stacking energy: -61.264 Base-Backbone interact. energy: -0.212 local terms energy: -64.749083 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -254.784799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.784799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.806896 (E_RNA) where: Base-Base interactions energy: -177.869 where: short stacking energy: -65.320 Base-Backbone interact. energy: -0.057 local terms energy: -76.881812 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -247.456510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.456510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.530599 (E_RNA) where: Base-Base interactions energy: -179.096 where: short stacking energy: -62.788 Base-Backbone interact. energy: -0.128 local terms energy: -68.306057 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -237.472299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.472299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.659842 (E_RNA) where: Base-Base interactions energy: -163.656 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.068 local terms energy: -73.936023 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -235.569677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.569677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.631172 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -57.065 Base-Backbone interact. energy: -1.023 local terms energy: -64.704810 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -228.334409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.334409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.494719 (E_RNA) where: Base-Base interactions energy: -163.134 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.246 local terms energy: -65.114295 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -225.868855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.868855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.099702 (E_RNA) where: Base-Base interactions energy: -158.565 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.096 local terms energy: -67.438614 where: bonds (distance) C4'-P energy: -10.665 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -225.650936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.064721 (E_RNA) where: Base-Base interactions energy: -156.608 where: short stacking energy: -63.077 Base-Backbone interact. energy: -0.095 local terms energy: -69.361554 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -221.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.306751 (E_RNA) where: Base-Base interactions energy: -152.319 where: short stacking energy: -55.561 Base-Backbone interact. energy: 0.175 local terms energy: -69.163033 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -214.588789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.740772 (E_RNA) where: Base-Base interactions energy: -146.945 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.084 local terms energy: -67.711513 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -205.918238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.918238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.175714 (E_RNA) where: Base-Base interactions energy: -146.679 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.011 local terms energy: -59.485887 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -246.416017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.416017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.416017 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.004 local terms energy: -74.159880 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -3.264 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -245.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.676522 (E_RNA) where: Base-Base interactions energy: -175.584 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.153 local terms energy: -69.939613 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -249.065766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065766 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.043 local terms energy: -75.622014 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -234.563969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.563969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.879753 (E_RNA) where: Base-Base interactions energy: -159.761 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.086 local terms energy: -75.032164 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -236.985657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.302366 (E_RNA) where: Base-Base interactions energy: -170.241 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.026 local terms energy: -67.035485 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -222.957437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395175 (E_RNA) where: Base-Base interactions energy: -152.132 where: short stacking energy: -61.806 Base-Backbone interact. energy: -0.018 local terms energy: -71.245752 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -9.875 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -223.951321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.951321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.122474 (E_RNA) where: Base-Base interactions energy: -151.890 where: short stacking energy: -62.217 Base-Backbone interact. energy: -0.002 local terms energy: -72.229890 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -224.680838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.680838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.725745 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -60.155 Base-Backbone interact. energy: -0.071 local terms energy: -78.055149 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -215.180917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.282581 (E_RNA) where: Base-Base interactions energy: -144.401 where: short stacking energy: -57.870 Base-Backbone interact. energy: 1.349 local terms energy: -72.230357 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -222.078698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.078698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.319395 (E_RNA) where: Base-Base interactions energy: -155.547 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.040 local terms energy: -66.732930 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -12.531 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -249.509948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.509948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.518416 (E_RNA) where: Base-Base interactions energy: -176.502 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.110 local terms energy: -72.906481 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -247.261012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.379455 (E_RNA) where: Base-Base interactions energy: -165.063 where: short stacking energy: -70.775 Base-Backbone interact. energy: -0.002 local terms energy: -82.314524 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -239.127161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.127161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.199907 (E_RNA) where: Base-Base interactions energy: -165.304 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.027 local terms energy: -73.868567 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -231.136586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.136586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.256696 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -67.249 Base-Backbone interact. energy: -0.036 local terms energy: -68.880505 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -228.593329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168241 (E_RNA) where: Base-Base interactions energy: -158.198 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.065 local terms energy: -70.905639 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -227.388938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.388938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.712304 (E_RNA) where: Base-Base interactions energy: -159.374 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.066 local terms energy: -68.273071 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -225.377553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.377553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411978 (E_RNA) where: Base-Base interactions energy: -155.998 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.348 local terms energy: -69.066037 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -219.447872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.447872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.447872 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.072 local terms energy: -62.354934 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -21.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -207.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.933639 (E_RNA) where: Base-Base interactions energy: -143.504 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.099 local terms energy: -64.330916 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -207.877379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.877379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.358420 (E_RNA) where: Base-Base interactions energy: -142.563 where: short stacking energy: -57.685 Base-Backbone interact. energy: -0.074 local terms energy: -65.720866 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -241.578393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.578393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.603602 (E_RNA) where: Base-Base interactions energy: -163.547 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.176 local terms energy: -77.881443 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -247.094806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.094806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473512 (E_RNA) where: Base-Base interactions energy: -173.581 where: short stacking energy: -67.182 Base-Backbone interact. energy: -0.028 local terms energy: -73.864413 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -239.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.947275 (E_RNA) where: Base-Base interactions energy: -167.777 where: short stacking energy: -63.234 Base-Backbone interact. energy: -0.121 local terms energy: -72.049164 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -19.049 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -230.620316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.620316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.731861 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.665 local terms energy: -75.344326 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -229.849246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.849246 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.016 local terms energy: -76.686524 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -232.158546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.158546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199299 (E_RNA) where: Base-Base interactions energy: -159.791 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.005 local terms energy: -72.403778 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -223.277925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.277925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.306262 (E_RNA) where: Base-Base interactions energy: -162.253 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.002 local terms energy: -61.051332 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -14.968 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -221.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611080 (E_RNA) where: Base-Base interactions energy: -153.725 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.211 local terms energy: -67.675126 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -205.240455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.240455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.325636 (E_RNA) where: Base-Base interactions energy: -148.694 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.674 local terms energy: -55.957739 where: bonds (distance) C4'-P energy: -4.399 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -200.612926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.612926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.918166 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -57.035 Base-Backbone interact. energy: -0.330 local terms energy: -58.916384 where: bonds (distance) C4'-P energy: -8.750 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -9.554 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -243.779717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.151099 (E_RNA) where: Base-Base interactions energy: -169.780 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.012 local terms energy: -74.358252 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -247.199256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.199256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.234751 (E_RNA) where: Base-Base interactions energy: -173.778 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.003 local terms energy: -73.453098 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -243.933228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.933228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.215171 (E_RNA) where: Base-Base interactions energy: -172.688 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.008 local terms energy: -71.518520 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -238.501454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.501454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.703382 (E_RNA) where: Base-Base interactions energy: -168.128 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.053 local terms energy: -70.522004 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -236.821587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.821587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.127771 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -60.735 Base-Backbone interact. energy: -0.215 local terms energy: -71.075812 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -224.142254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.142254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.727157 (E_RNA) where: Base-Base interactions energy: -153.954 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.009 local terms energy: -70.763820 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -225.399746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.399746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.764919 (E_RNA) where: Base-Base interactions energy: -155.904 where: short stacking energy: -61.307 Base-Backbone interact. energy: -0.373 local terms energy: -69.487819 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -218.358227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.358227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.528495 (E_RNA) where: Base-Base interactions energy: -151.516 where: short stacking energy: -59.981 Base-Backbone interact. energy: -0.074 local terms energy: -66.938214 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -207.924584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.051989 (E_RNA) where: Base-Base interactions energy: -143.981 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.071 local terms energy: -64.000478 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -208.753879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.753879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939059 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.001 local terms energy: -63.802511 where: bonds (distance) C4'-P energy: -9.105 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -248.554150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.554150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662760 (E_RNA) where: Base-Base interactions energy: -172.677 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.190 local terms energy: -75.795685 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -246.116190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.306138 (E_RNA) where: Base-Base interactions energy: -178.636 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.016 local terms energy: -67.654928 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -19.245 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -246.360268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.360268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.512405 (E_RNA) where: Base-Base interactions energy: -167.864 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.381 local terms energy: -78.267828 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -20.985 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -243.811331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.811331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.905911 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.002 local terms energy: -72.010275 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -231.909528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.952597 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -65.406 Base-Backbone interact. energy: 1.139 local terms energy: -67.553528 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -226.582810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.668524 (E_RNA) where: Base-Base interactions energy: -155.902 where: short stacking energy: -66.238 Base-Backbone interact. energy: -0.003 local terms energy: -70.763268 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -10.237 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -221.545603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.545603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.918442 (E_RNA) where: Base-Base interactions energy: -150.466 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.012 local terms energy: -71.441045 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -217.998954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.998954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.184070 (E_RNA) where: Base-Base interactions energy: -147.924 where: short stacking energy: -60.642 Base-Backbone interact. energy: -0.170 local terms energy: -70.090404 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -216.307750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.729076 (E_RNA) where: Base-Base interactions energy: -147.127 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.911 local terms energy: -68.690402 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -211.106499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.106499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.239573 (E_RNA) where: Base-Base interactions energy: -152.715 where: short stacking energy: -59.306 Base-Backbone interact. energy: -0.009 local terms energy: -58.515016 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -256.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.702190 (E_RNA) where: Base-Base interactions energy: -179.404 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.098 local terms energy: -77.199634 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -244.758992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.016330 (E_RNA) where: Base-Base interactions energy: -172.678 where: short stacking energy: -66.678 Base-Backbone interact. energy: -0.010 local terms energy: -72.328599 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -242.083210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.083210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.083210 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.080 local terms energy: -74.526050 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -236.232231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.232231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.232231 (E_RNA) where: Base-Base interactions energy: -165.994 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.019 local terms energy: -70.219393 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -227.356311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.356311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.985888 (E_RNA) where: Base-Base interactions energy: -162.313 where: short stacking energy: -56.481 Base-Backbone interact. energy: 0.130 local terms energy: -65.803113 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -227.758631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.758631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.927896 (E_RNA) where: Base-Base interactions energy: -153.929 where: short stacking energy: -61.580 Base-Backbone interact. energy: -0.015 local terms energy: -73.983973 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -216.146267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.146267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.257710 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -56.261 Base-Backbone interact. energy: 0.032 local terms energy: -76.615052 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -222.278442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.350172 (E_RNA) where: Base-Base interactions energy: -154.227 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.024 local terms energy: -68.098791 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -19.396 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -215.491636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.491636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.644375 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -59.166 Base-Backbone interact. energy: -0.188 local terms energy: -64.078476 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -18.109 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -213.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415943 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -61.935 Base-Backbone interact. energy: -0.011 local terms energy: -61.323045 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -245.770224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.770224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.991274 (E_RNA) where: Base-Base interactions energy: -172.378 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.038 local terms energy: -73.576030 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -246.165571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.165571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.443485 (E_RNA) where: Base-Base interactions energy: -171.467 where: short stacking energy: -73.976 Base-Backbone interact. energy: 0.604 local terms energy: -75.580387 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -245.427492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456857 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.003 local terms energy: -79.078312 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -237.842982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.842982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.289461 (E_RNA) where: Base-Base interactions energy: -162.643 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.080 local terms energy: -75.566437 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -232.943853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.943853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.066876 (E_RNA) where: Base-Base interactions energy: -161.609 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.008 local terms energy: -71.450486 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -10.161 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -217.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.683128 (E_RNA) where: Base-Base interactions energy: -143.699 where: short stacking energy: -54.839 Base-Backbone interact. energy: -0.007 local terms energy: -73.976724 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -223.979050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109130 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -61.491 Base-Backbone interact. energy: -1.097 local terms energy: -72.333929 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -215.425782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.425782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.951495 (E_RNA) where: Base-Base interactions energy: -140.605 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.298 local terms energy: -75.048411 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -222.286394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.381613 (E_RNA) where: Base-Base interactions energy: -160.397 where: short stacking energy: -58.402 Base-Backbone interact. energy: -0.812 local terms energy: -61.172740 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -5.681 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -207.885966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.885966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.343469 (E_RNA) where: Base-Base interactions energy: -139.496 where: short stacking energy: -60.558 Base-Backbone interact. energy: -0.061 local terms energy: -68.785845 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -243.201848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.201848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.224524 (E_RNA) where: Base-Base interactions energy: -169.796 where: short stacking energy: -67.481 Base-Backbone interact. energy: -0.179 local terms energy: -73.249074 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -247.841429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.841429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.060205 (E_RNA) where: Base-Base interactions energy: -168.468 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.255 local terms energy: -79.337084 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -237.117128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.117128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.137349 (E_RNA) where: Base-Base interactions energy: -161.329 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.001 local terms energy: -75.807042 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -238.782897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.782897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.097311 (E_RNA) where: Base-Base interactions energy: -169.094 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.310 local terms energy: -69.692870 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -229.797202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.797202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828340 (E_RNA) where: Base-Base interactions energy: -160.748 where: short stacking energy: -68.940 Base-Backbone interact. energy: 0.267 local terms energy: -69.347671 where: bonds (distance) C4'-P energy: -8.142 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -232.141827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.267558 (E_RNA) where: Base-Base interactions energy: -162.302 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.084 local terms energy: -69.881305 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -226.262903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.262903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.302484 (E_RNA) where: Base-Base interactions energy: -150.807 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.077 local terms energy: -75.419330 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -17.124 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -222.579652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.744487 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.012 local terms energy: -72.600515 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -222.977253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.977253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.428206 (E_RNA) where: Base-Base interactions energy: -158.569 where: short stacking energy: -61.660 Base-Backbone interact. energy: -0.085 local terms energy: -64.773290 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -210.579604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.821108 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.781 local terms energy: -68.194040 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -260.519601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.519601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.673114 (E_RNA) where: Base-Base interactions energy: -183.473 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.051 local terms energy: -77.149138 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -23.311 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -235.170895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.170895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183098 (E_RNA) where: Base-Base interactions energy: -171.200 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.096 local terms energy: -63.887214 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -234.541918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.541918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.829508 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -70.178 Base-Backbone interact. energy: -0.000 local terms energy: -74.711742 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -229.184804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.184804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.784029 (E_RNA) where: Base-Base interactions energy: -154.986 where: short stacking energy: -56.075 Base-Backbone interact. energy: -0.185 local terms energy: -74.612788 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -236.072524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.072524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.120241 (E_RNA) where: Base-Base interactions energy: -155.007 where: short stacking energy: -63.904 Base-Backbone interact. energy: -0.010 local terms energy: -81.103413 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -227.610804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.610804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.752926 (E_RNA) where: Base-Base interactions energy: -159.909 where: short stacking energy: -54.673 Base-Backbone interact. energy: -0.014 local terms energy: -67.829935 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -228.812560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.812560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844606 (E_RNA) where: Base-Base interactions energy: -171.153 where: short stacking energy: -59.195 Base-Backbone interact. energy: 0.660 local terms energy: -58.352400 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -206.900839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.900839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.103028 (E_RNA) where: Base-Base interactions energy: -141.728 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.293 local terms energy: -65.082498 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -222.459394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.640024 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.045 local terms energy: -76.958419 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -204.962747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.962747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.976121 (E_RNA) where: Base-Base interactions energy: -146.583 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.099 local terms energy: -58.294100 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -254.922495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.943102 (E_RNA) where: Base-Base interactions energy: -177.175 where: short stacking energy: -72.514 Base-Backbone interact. energy: -0.016 local terms energy: -77.751559 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -247.780972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.780972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.817875 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.741 local terms energy: -69.802922 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -239.445929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.493821 (E_RNA) where: Base-Base interactions energy: -166.702 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.004 local terms energy: -72.788077 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -245.422739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.422739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.442871 (E_RNA) where: Base-Base interactions energy: -168.994 where: short stacking energy: -69.418 Base-Backbone interact. energy: -0.102 local terms energy: -76.347567 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -233.458203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461651 (E_RNA) where: Base-Base interactions energy: -153.809 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.061 local terms energy: -79.592225 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -228.910243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.910243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.996591 (E_RNA) where: Base-Base interactions energy: -161.033 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.099 local terms energy: -67.864032 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -225.408157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.408157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985815 (E_RNA) where: Base-Base interactions energy: -157.115 where: short stacking energy: -61.425 Base-Backbone interact. energy: 1.126 local terms energy: -69.996720 where: bonds (distance) C4'-P energy: -8.530 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -220.823496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.823496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.007326 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -55.596 Base-Backbone interact. energy: -0.010 local terms energy: -67.707594 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -223.881220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.881220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.324072 (E_RNA) where: Base-Base interactions energy: -157.844 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.008 local terms energy: -66.471598 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -214.977792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.977792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.325686 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.106 local terms energy: -69.162188 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -247.934633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.934633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.039992 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -69.546 Base-Backbone interact. energy: -0.116 local terms energy: -71.030332 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -254.252819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.252819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.395715 (E_RNA) where: Base-Base interactions energy: -175.968 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.100 local terms energy: -78.327319 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -244.392227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.392227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.611364 (E_RNA) where: Base-Base interactions energy: -166.485 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.126 local terms energy: -78.000403 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -237.053989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.053989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.108638 (E_RNA) where: Base-Base interactions energy: -167.562 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.046 local terms energy: -69.500194 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -226.760149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.760149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.827855 (E_RNA) where: Base-Base interactions energy: -160.082 where: short stacking energy: -57.379 Base-Backbone interact. energy: -0.148 local terms energy: -66.598114 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -236.825694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.002170 (E_RNA) where: Base-Base interactions energy: -161.916 where: short stacking energy: -65.859 Base-Backbone interact. energy: -0.010 local terms energy: -75.076753 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -223.728872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.728872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.804206 (E_RNA) where: Base-Base interactions energy: -149.779 where: short stacking energy: -57.603 Base-Backbone interact. energy: -0.124 local terms energy: -73.901323 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -220.277905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.277905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.005605 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -66.998 Base-Backbone interact. energy: -0.001 local terms energy: -73.029628 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -205.744820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.744820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.943747 (E_RNA) where: Base-Base interactions energy: -150.085 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.016 local terms energy: -55.842041 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -216.325957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.325957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.372780 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.816 local terms energy: -63.651086 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -252.329348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.341512 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.003 local terms energy: -73.389728 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -245.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.992303 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.060 local terms energy: -76.159296 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -233.426676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.426676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.467660 (E_RNA) where: Base-Base interactions energy: -162.834 where: short stacking energy: -58.276 Base-Backbone interact. energy: -0.099 local terms energy: -70.534772 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -232.298959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.445485 (E_RNA) where: Base-Base interactions energy: -162.958 where: short stacking energy: -75.646 Base-Backbone interact. energy: 0.200 local terms energy: -69.687428 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -235.971254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.059581 (E_RNA) where: Base-Base interactions energy: -162.774 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.104 local terms energy: -73.181827 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -225.343954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.560721 (E_RNA) where: Base-Base interactions energy: -153.295 where: short stacking energy: -65.887 Base-Backbone interact. energy: -0.630 local terms energy: -71.635059 where: bonds (distance) C4'-P energy: -10.369 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -226.993887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.993887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040620 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -62.269 Base-Backbone interact. energy: -0.065 local terms energy: -72.795140 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -214.417061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.417061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.417061 (E_RNA) where: Base-Base interactions energy: -144.479 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.125 local terms energy: -69.813016 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -220.645316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.645316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713121 (E_RNA) where: Base-Base interactions energy: -151.316 where: short stacking energy: -61.020 Base-Backbone interact. energy: -0.328 local terms energy: -69.069423 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -213.908286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.908286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.103152 (E_RNA) where: Base-Base interactions energy: -149.410 where: short stacking energy: -54.468 Base-Backbone interact. energy: -0.784 local terms energy: -63.909797 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -253.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.859839 (E_RNA) where: Base-Base interactions energy: -174.422 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.002 local terms energy: -79.435435 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -246.567091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.567091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.582737 (E_RNA) where: Base-Base interactions energy: -168.319 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.076 local terms energy: -78.187774 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -22.005 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -238.828686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.828686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.893589 (E_RNA) where: Base-Base interactions energy: -163.628 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.178 local terms energy: -75.088375 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -236.430844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.430844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.523870 (E_RNA) where: Base-Base interactions energy: -164.502 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.028 local terms energy: -71.993576 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -226.920085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.920085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.977602 (E_RNA) where: Base-Base interactions energy: -150.719 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.065 local terms energy: -76.193446 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -225.863600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.863600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.101504 (E_RNA) where: Base-Base interactions energy: -154.998 where: short stacking energy: -64.294 Base-Backbone interact. energy: -0.010 local terms energy: -71.093068 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -222.713636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.713636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.783509 (E_RNA) where: Base-Base interactions energy: -146.320 where: short stacking energy: -62.647 Base-Backbone interact. energy: -0.085 local terms energy: -76.377984 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -217.351879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.351879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.092775 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.063 local terms energy: -67.886033 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -220.993567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.993567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.269782 (E_RNA) where: Base-Base interactions energy: -149.233 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.029 local terms energy: -72.008231 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -22.068 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -208.938367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.938367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.211905 (E_RNA) where: Base-Base interactions energy: -150.228 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.114 local terms energy: -58.869175 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -3.332 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -254.679004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.679004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.181285 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -62.851 Base-Backbone interact. energy: 0.042 local terms energy: -72.350143 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -243.014986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.014986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.154313 (E_RNA) where: Base-Base interactions energy: -162.895 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.401 local terms energy: -79.858623 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -246.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.252614 (E_RNA) where: Base-Base interactions energy: -168.828 where: short stacking energy: -62.369 Base-Backbone interact. energy: -0.688 local terms energy: -76.736441 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -235.426940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.426940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.574059 (E_RNA) where: Base-Base interactions energy: -164.180 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.080 local terms energy: -71.313628 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -232.077960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.430046 (E_RNA) where: Base-Base interactions energy: -157.092 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.062 local terms energy: -75.276182 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -224.427173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.628353 (E_RNA) where: Base-Base interactions energy: -157.817 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.475 local terms energy: -66.336379 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -8.660 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -223.730395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.730395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.772707 (E_RNA) where: Base-Base interactions energy: -161.275 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.069 local terms energy: -62.428275 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -215.491057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.491057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.654730 (E_RNA) where: Base-Base interactions energy: -147.384 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.126 local terms energy: -68.145601 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -216.913863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.913863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.333950 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -60.785 Base-Backbone interact. energy: -0.000 local terms energy: -72.131636 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -218.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.396529 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.242 local terms energy: -68.416913 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -250.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.920921 (E_RNA) where: Base-Base interactions energy: -174.567 where: short stacking energy: -66.160 Base-Backbone interact. energy: -0.079 local terms energy: -76.275033 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -251.664483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.685213 (E_RNA) where: Base-Base interactions energy: -173.367 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.136 local terms energy: -78.182382 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -238.921765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.921765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043956 (E_RNA) where: Base-Base interactions energy: -165.439 where: short stacking energy: -66.550 Base-Backbone interact. energy: -0.004 local terms energy: -73.601199 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -233.879064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.879064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.156176 (E_RNA) where: Base-Base interactions energy: -160.289 where: short stacking energy: -74.583 Base-Backbone interact. energy: -0.019 local terms energy: -73.848626 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -228.833497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.833497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.205382 (E_RNA) where: Base-Base interactions energy: -152.121 where: short stacking energy: -59.026 Base-Backbone interact. energy: -0.012 local terms energy: -77.072698 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -17.967 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -226.298305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.298305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.416166 (E_RNA) where: Base-Base interactions energy: -165.809 where: short stacking energy: -61.500 Base-Backbone interact. energy: -0.110 local terms energy: -60.496402 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -223.109787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.109787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.236624 (E_RNA) where: Base-Base interactions energy: -150.537 where: short stacking energy: -61.757 Base-Backbone interact. energy: 0.746 local terms energy: -73.444983 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -220.755000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.755000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855511 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -64.814 Base-Backbone interact. energy: -0.107 local terms energy: -68.330847 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -222.496869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.496869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.604144 (E_RNA) where: Base-Base interactions energy: -155.583 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.887 local terms energy: -66.133403 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -217.246318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.246318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334547 (E_RNA) where: Base-Base interactions energy: -148.818 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.129 local terms energy: -68.387980 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -247.094382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.094382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.188383 (E_RNA) where: Base-Base interactions energy: -176.183 where: short stacking energy: -68.422 Base-Backbone interact. energy: 0.361 local terms energy: -71.366705 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -242.305234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.305234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.305234 (E_RNA) where: Base-Base interactions energy: -168.746 where: short stacking energy: -60.911 Base-Backbone interact. energy: -0.069 local terms energy: -73.490218 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -236.900014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.900014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.977175 (E_RNA) where: Base-Base interactions energy: -172.413 where: short stacking energy: -70.737 Base-Backbone interact. energy: -0.004 local terms energy: -64.560343 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -237.572728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.572728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.633643 (E_RNA) where: Base-Base interactions energy: -159.402 where: short stacking energy: -66.066 Base-Backbone interact. energy: -0.031 local terms energy: -78.200879 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -231.056095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.056095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.167116 (E_RNA) where: Base-Base interactions energy: -163.207 where: short stacking energy: -65.872 Base-Backbone interact. energy: -0.151 local terms energy: -67.808561 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -219.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075931 (E_RNA) where: Base-Base interactions energy: -149.991 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.030 local terms energy: -70.054008 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -11.753 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -225.544987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.544987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.860246 (E_RNA) where: Base-Base interactions energy: -149.525 where: short stacking energy: -59.936 Base-Backbone interact. energy: -0.119 local terms energy: -76.216260 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -215.281868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.281868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.669742 (E_RNA) where: Base-Base interactions energy: -152.363 where: short stacking energy: -59.270 Base-Backbone interact. energy: -0.157 local terms energy: -63.149850 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -11.561 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -203.353793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.353793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.459960 (E_RNA) where: Base-Base interactions energy: -146.482 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.116 local terms energy: -56.862175 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -8.924 flat angles C4'-P-C4' energy: -11.114 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -207.696254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.696254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701561 (E_RNA) where: Base-Base interactions energy: -149.892 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.003 local terms energy: -58.806579 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -10.357 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -256.638530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.638530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.810653 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -68.740 Base-Backbone interact. energy: -0.340 local terms energy: -71.626281 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -240.459498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.459498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756385 (E_RNA) where: Base-Base interactions energy: -168.475 where: short stacking energy: -66.087 Base-Backbone interact. energy: -0.097 local terms energy: -72.184751 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -236.134637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.134637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543908 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.127 local terms energy: -72.960606 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -239.962875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.962875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058718 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.042 local terms energy: -77.280067 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -233.377311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.377311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.506622 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.800 local terms energy: -73.775761 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -229.044164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.044164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.208866 (E_RNA) where: Base-Base interactions energy: -160.004 where: short stacking energy: -65.468 Base-Backbone interact. energy: -0.006 local terms energy: -69.199297 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -219.200458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.200458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.259262 (E_RNA) where: Base-Base interactions energy: -150.867 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.121 local terms energy: -68.271838 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -218.440218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.813951 (E_RNA) where: Base-Base interactions energy: -166.830 where: short stacking energy: -55.458 Base-Backbone interact. energy: -0.025 local terms energy: -51.958709 where: bonds (distance) C4'-P energy: -6.298 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -2.906 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -221.432681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.432681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.800417 (E_RNA) where: Base-Base interactions energy: -161.230 where: short stacking energy: -64.859 Base-Backbone interact. energy: -0.006 local terms energy: -60.563716 where: bonds (distance) C4'-P energy: -7.474 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -209.494126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.494126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.794487 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.578 local terms energy: -66.274450 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -246.895419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.895419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.076707 (E_RNA) where: Base-Base interactions energy: -170.409 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.219 local terms energy: -76.448409 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -245.832040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.832040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.712834 (E_RNA) where: Base-Base interactions energy: -174.480 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.011 local terms energy: -72.221377 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -238.965193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.965193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.184121 (E_RNA) where: Base-Base interactions energy: -161.808 where: short stacking energy: -72.089 Base-Backbone interact. energy: 0.318 local terms energy: -77.693271 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -234.906647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.906647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.031260 (E_RNA) where: Base-Base interactions energy: -162.286 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.076 local terms energy: -72.670191 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -231.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.922823 (E_RNA) where: Base-Base interactions energy: -155.637 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.001 local terms energy: -76.285443 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -231.625295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.625295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729264 (E_RNA) where: Base-Base interactions energy: -159.452 where: short stacking energy: -64.157 Base-Backbone interact. energy: -0.003 local terms energy: -72.275179 where: bonds (distance) C4'-P energy: -11.642 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -222.127225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.127225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309847 (E_RNA) where: Base-Base interactions energy: -154.871 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.004 local terms energy: -67.434691 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -222.859941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.859941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.962330 (E_RNA) where: Base-Base interactions energy: -154.008 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.017 local terms energy: -68.938007 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -219.809235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.809235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.068763 (E_RNA) where: Base-Base interactions energy: -153.343 where: short stacking energy: -53.572 Base-Backbone interact. energy: -0.001 local terms energy: -66.725109 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -199.936646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.936646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.221173 (E_RNA) where: Base-Base interactions energy: -140.193 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.054 local terms energy: -59.973732 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -240.715104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948771 (E_RNA) where: Base-Base interactions energy: -162.329 where: short stacking energy: -69.873 Base-Backbone interact. energy: -0.123 local terms energy: -78.496303 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -248.983387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.983387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564816 (E_RNA) where: Base-Base interactions energy: -173.273 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.159 local terms energy: -76.132264 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -230.705508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.705508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.339152 (E_RNA) where: Base-Base interactions energy: -156.892 where: short stacking energy: -65.935 Base-Backbone interact. energy: -0.295 local terms energy: -74.151795 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -231.663463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.663463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.722706 (E_RNA) where: Base-Base interactions energy: -158.823 where: short stacking energy: -57.639 Base-Backbone interact. energy: -0.095 local terms energy: -72.804775 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -21.539 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -227.191030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.191030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266659 (E_RNA) where: Base-Base interactions energy: -159.632 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.019 local terms energy: -67.615595 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -9.041 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -228.784027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.784027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.915436 (E_RNA) where: Base-Base interactions energy: -160.137 where: short stacking energy: -62.279 Base-Backbone interact. energy: -0.038 local terms energy: -68.740511 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -226.927015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.927015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.184158 (E_RNA) where: Base-Base interactions energy: -154.732 where: short stacking energy: -71.419 Base-Backbone interact. energy: -0.083 local terms energy: -72.369236 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -210.330751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.330751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.056378 (E_RNA) where: Base-Base interactions energy: -146.577 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.094 local terms energy: -64.385293 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -15.793 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -202.315388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.315388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.752866 (E_RNA) where: Base-Base interactions energy: -137.609 where: short stacking energy: -57.051 Base-Backbone interact. energy: -0.006 local terms energy: -65.138469 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -213.246403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.246403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.628180 (E_RNA) where: Base-Base interactions energy: -140.053 where: short stacking energy: -52.059 Base-Backbone interact. energy: -0.057 local terms energy: -73.517678 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -254.572453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.572453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.644919 (E_RNA) where: Base-Base interactions energy: -175.819 where: short stacking energy: -66.646 Base-Backbone interact. energy: 0.238 local terms energy: -79.063912 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -247.439881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.439881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.463674 (E_RNA) where: Base-Base interactions energy: -172.222 where: short stacking energy: -67.862 Base-Backbone interact. energy: -0.085 local terms energy: -75.157006 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -242.108856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.108856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.248845 (E_RNA) where: Base-Base interactions energy: -169.554 where: short stacking energy: -65.377 Base-Backbone interact. energy: -0.056 local terms energy: -72.638918 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -6.434 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -229.362024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.362024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547424 (E_RNA) where: Base-Base interactions energy: -157.637 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.376 local terms energy: -71.534603 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -16.315 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -228.638697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.638697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.246152 (E_RNA) where: Base-Base interactions energy: -158.616 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.063 local terms energy: -70.566357 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -223.127571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.127571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.390270 (E_RNA) where: Base-Base interactions energy: -146.623 where: short stacking energy: -56.012 Base-Backbone interact. energy: -0.093 local terms energy: -76.673663 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -227.784344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.784344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154303 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.002 local terms energy: -72.361503 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -223.171823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.171823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.278122 (E_RNA) where: Base-Base interactions energy: -152.833 where: short stacking energy: -57.216 Base-Backbone interact. energy: -1.147 local terms energy: -69.297584 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -224.311624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.311624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.517568 (E_RNA) where: Base-Base interactions energy: -151.952 where: short stacking energy: -54.248 Base-Backbone interact. energy: -0.123 local terms energy: -72.442288 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -212.016949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.016949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396843 (E_RNA) where: Base-Base interactions energy: -145.521 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.039 local terms energy: -66.836887 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -10.140 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -259.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.342624 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -70.394 Base-Backbone interact. energy: -0.001 local terms energy: -76.154417 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -241.304921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.304921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.304921 (E_RNA) where: Base-Base interactions energy: -165.488 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.039 local terms energy: -75.778811 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -235.977729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.977729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.152386 (E_RNA) where: Base-Base interactions energy: -163.878 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.155 local terms energy: -72.119076 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -237.064464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.064464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212641 (E_RNA) where: Base-Base interactions energy: -171.485 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.030 local terms energy: -65.696997 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -227.881216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.881216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.932263 (E_RNA) where: Base-Base interactions energy: -156.551 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.160 local terms energy: -71.221685 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -221.192038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.192038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.237200 (E_RNA) where: Base-Base interactions energy: -149.691 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.001 local terms energy: -71.545055 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -10.756 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -234.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.954098 (E_RNA) where: Base-Base interactions energy: -163.481 where: short stacking energy: -66.136 Base-Backbone interact. energy: -0.039 local terms energy: -71.434271 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -226.600942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.600942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.792047 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -64.254 Base-Backbone interact. energy: -0.340 local terms energy: -74.099584 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -222.401322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.754799 (E_RNA) where: Base-Base interactions energy: -155.768 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.024 local terms energy: -66.962821 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -213.510246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.510246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.825003 (E_RNA) where: Base-Base interactions energy: -151.554 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.217 local terms energy: -62.053856 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -9.049 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -246.671828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.671828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.758642 (E_RNA) where: Base-Base interactions energy: -168.941 where: short stacking energy: -68.311 Base-Backbone interact. energy: -0.069 local terms energy: -77.748177 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -245.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.406102 (E_RNA) where: Base-Base interactions energy: -172.369 where: short stacking energy: -61.871 Base-Backbone interact. energy: -1.004 local terms energy: -72.033050 where: bonds (distance) C4'-P energy: -9.333 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -243.848614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.848614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.037459 (E_RNA) where: Base-Base interactions energy: -162.668 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.027 local terms energy: -81.342422 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -239.886505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.886505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019052 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.120 local terms energy: -79.770685 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -232.761785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.761785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.851058 (E_RNA) where: Base-Base interactions energy: -163.619 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.357 local terms energy: -68.875837 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -225.553717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.553717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845906 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -63.021 Base-Backbone interact. energy: -0.584 local terms energy: -63.754378 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -226.250275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.678302 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -61.985 Base-Backbone interact. energy: 0.149 local terms energy: -71.042762 where: bonds (distance) C4'-P energy: -8.512 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -213.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.415476 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.051 local terms energy: -65.585997 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -218.594147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.594147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.774234 (E_RNA) where: Base-Base interactions energy: -148.544 where: short stacking energy: -56.582 Base-Backbone interact. energy: -0.079 local terms energy: -70.151280 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -209.336760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.336760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.609380 (E_RNA) where: Base-Base interactions energy: -149.548 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.011 local terms energy: -60.050254 where: bonds (distance) C4'-P energy: -4.056 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -251.705891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.705891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.832943 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -72.660 Base-Backbone interact. energy: -0.014 local terms energy: -81.995108 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -242.367456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.367456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.670105 (E_RNA) where: Base-Base interactions energy: -169.231 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.044 local terms energy: -73.395124 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -16.950 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -242.000433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.000433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104847 (E_RNA) where: Base-Base interactions energy: -171.756 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.116 local terms energy: -70.232323 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -11.623 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -241.180612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.180612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225909 (E_RNA) where: Base-Base interactions energy: -163.140 where: short stacking energy: -59.161 Base-Backbone interact. energy: -0.152 local terms energy: -77.933669 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -232.226928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.226928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.529577 (E_RNA) where: Base-Base interactions energy: -159.062 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.075 local terms energy: -73.392436 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -220.970360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.970360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197696 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -60.842 Base-Backbone interact. energy: -0.174 local terms energy: -73.260702 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -8.657 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -222.583735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.704529 (E_RNA) where: Base-Base interactions energy: -147.804 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.116 local terms energy: -74.784989 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -224.670852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.670852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.765970 (E_RNA) where: Base-Base interactions energy: -155.559 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.035 local terms energy: -69.171771 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -217.182236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.182236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.607183 (E_RNA) where: Base-Base interactions energy: -150.559 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.150 local terms energy: -66.898359 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -9.646 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -203.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017343 (E_RNA) where: Base-Base interactions energy: -144.559 where: short stacking energy: -55.959 Base-Backbone interact. energy: 1.032 local terms energy: -60.491080 where: bonds (distance) C4'-P energy: -2.942 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -252.233666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.233666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.251213 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.283 local terms energy: -77.825655 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -242.803729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.803729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.885934 (E_RNA) where: Base-Base interactions energy: -166.315 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.065 local terms energy: -76.505693 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -246.135855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.135855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375152 (E_RNA) where: Base-Base interactions energy: -167.927 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.091 local terms energy: -78.356662 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -242.474259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.474259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.489203 (E_RNA) where: Base-Base interactions energy: -169.950 where: short stacking energy: -60.590 Base-Backbone interact. energy: -0.296 local terms energy: -72.244165 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -229.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.575901 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.118 local terms energy: -72.391149 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -13.835 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -230.452555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530713 (E_RNA) where: Base-Base interactions energy: -162.363 where: short stacking energy: -68.209 Base-Backbone interact. energy: -0.660 local terms energy: -67.507933 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -224.049165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.332654 (E_RNA) where: Base-Base interactions energy: -158.325 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.049 local terms energy: -65.959146 where: bonds (distance) C4'-P energy: -6.738 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -224.116926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.188958 (E_RNA) where: Base-Base interactions energy: -153.482 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.094 local terms energy: -70.612481 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -214.953552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.953552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.006945 (E_RNA) where: Base-Base interactions energy: -153.218 where: short stacking energy: -61.685 Base-Backbone interact. energy: -0.002 local terms energy: -61.787203 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -214.967510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020567 (E_RNA) where: Base-Base interactions energy: -146.977 where: short stacking energy: -54.377 Base-Backbone interact. energy: -0.036 local terms energy: -68.007604 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -254.485690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.485690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638082 (E_RNA) where: Base-Base interactions energy: -180.269 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.000 local terms energy: -74.368384 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -241.252138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.252138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.333755 (E_RNA) where: Base-Base interactions energy: -164.405 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.058 local terms energy: -76.870538 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -237.503588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.503588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.573761 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.015 local terms energy: -77.986575 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -239.692725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.692725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721745 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -62.190 Base-Backbone interact. energy: 2.918 local terms energy: -70.279342 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.212 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -223.706676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.706676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.966309 (E_RNA) where: Base-Base interactions energy: -148.479 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.019 local terms energy: -75.468684 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -228.793017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.793017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.430259 (E_RNA) where: Base-Base interactions energy: -164.725 where: short stacking energy: -64.816 Base-Backbone interact. energy: 0.881 local terms energy: -65.586724 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -229.324166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.324166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.604526 (E_RNA) where: Base-Base interactions energy: -158.230 where: short stacking energy: -68.116 Base-Backbone interact. energy: -0.064 local terms energy: -71.310930 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -216.012962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.012962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.065267 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.114 local terms energy: -67.846584 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -10.534 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -205.108427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.108427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.239855 (E_RNA) where: Base-Base interactions energy: -144.286 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.214 local terms energy: -60.740027 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.566208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.566208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602093 (E_RNA) where: Base-Base interactions energy: -146.228 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.002 local terms energy: -73.371487 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -242.248012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.248012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.360183 (E_RNA) where: Base-Base interactions energy: -171.643 where: short stacking energy: -66.442 Base-Backbone interact. energy: 0.213 local terms energy: -70.930408 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -246.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.716494 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.030 local terms energy: -72.123895 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -15.715 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -247.763460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.763460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.937735 (E_RNA) where: Base-Base interactions energy: -173.819 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.007 local terms energy: -74.112377 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -234.359164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.359164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.513116 (E_RNA) where: Base-Base interactions energy: -161.139 where: short stacking energy: -68.933 Base-Backbone interact. energy: -0.018 local terms energy: -73.356090 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -227.549380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.611284 (E_RNA) where: Base-Base interactions energy: -152.350 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.012 local terms energy: -75.249247 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -223.835276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.835276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.835276 (E_RNA) where: Base-Base interactions energy: -156.425 where: short stacking energy: -61.645 Base-Backbone interact. energy: 0.283 local terms energy: -67.693386 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -215.498510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.733258 (E_RNA) where: Base-Base interactions energy: -142.504 where: short stacking energy: -58.700 Base-Backbone interact. energy: -0.173 local terms energy: -73.055884 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -218.826138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.826138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.187219 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.136 local terms energy: -64.656393 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -207.980415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.980415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.236869 (E_RNA) where: Base-Base interactions energy: -143.946 where: short stacking energy: -57.513 Base-Backbone interact. energy: -0.054 local terms energy: -64.236882 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -211.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.582360 (E_RNA) where: Base-Base interactions energy: -144.911 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.039 local terms energy: -66.632837 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -16.972 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -253.160239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.160239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.172928 (E_RNA) where: Base-Base interactions energy: -184.834 where: short stacking energy: -69.538 Base-Backbone interact. energy: 0.109 local terms energy: -68.447094 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -243.968757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.132650 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -66.885 Base-Backbone interact. energy: -0.947 local terms energy: -72.118619 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -238.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.949236 (E_RNA) where: Base-Base interactions energy: -168.428 where: short stacking energy: -63.926 Base-Backbone interact. energy: -0.985 local terms energy: -69.536013 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -234.476750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.526985 (E_RNA) where: Base-Base interactions energy: -159.071 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.055 local terms energy: -75.400670 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -229.817183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.817183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.817183 (E_RNA) where: Base-Base interactions energy: -158.794 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.100 local terms energy: -70.922589 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -228.055610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.427841 (E_RNA) where: Base-Base interactions energy: -158.143 where: short stacking energy: -58.764 Base-Backbone interact. energy: -1.135 local terms energy: -69.149825 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -219.805836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.805836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.839228 (E_RNA) where: Base-Base interactions energy: -148.413 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.107 local terms energy: -71.319971 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -17.670 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -224.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.512468 (E_RNA) where: Base-Base interactions energy: -167.052 where: short stacking energy: -53.420 Base-Backbone interact. energy: -0.195 local terms energy: -58.264907 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -10.062 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -220.090660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.090660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.124327 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -59.447 Base-Backbone interact. energy: -0.001 local terms energy: -59.998934 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -11.923 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -213.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909507 (E_RNA) where: Base-Base interactions energy: -160.246 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.079 local terms energy: -53.584589 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -9.339 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -244.318973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.318973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.534831 (E_RNA) where: Base-Base interactions energy: -165.792 where: short stacking energy: -66.370 Base-Backbone interact. energy: -0.117 local terms energy: -78.625469 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.223 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -240.399610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.399610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.573514 (E_RNA) where: Base-Base interactions energy: -165.926 where: short stacking energy: -62.211 Base-Backbone interact. energy: -0.060 local terms energy: -74.587383 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -235.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.222581 (E_RNA) where: Base-Base interactions energy: -166.019 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.105 local terms energy: -69.098869 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -18.605 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -243.802972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.802972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105105 (E_RNA) where: Base-Base interactions energy: -162.296 where: short stacking energy: -68.163 Base-Backbone interact. energy: -0.045 local terms energy: -81.764601 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -231.197323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.268112 (E_RNA) where: Base-Base interactions energy: -161.377 where: short stacking energy: -63.546 Base-Backbone interact. energy: -0.002 local terms energy: -69.889129 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -11.271 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -221.076083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.660071 (E_RNA) where: Base-Base interactions energy: -153.065 where: short stacking energy: -66.324 Base-Backbone interact. energy: -0.003 local terms energy: -68.592520 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -213.027112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.027112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.237667 (E_RNA) where: Base-Base interactions energy: -146.999 where: short stacking energy: -57.440 Base-Backbone interact. energy: -0.374 local terms energy: -65.864159 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -221.234400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.234400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.369646 (E_RNA) where: Base-Base interactions energy: -150.064 where: short stacking energy: -65.230 Base-Backbone interact. energy: -0.002 local terms energy: -72.303875 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -19.220 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -214.011792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.011792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.227048 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -55.265 Base-Backbone interact. energy: -0.008 local terms energy: -68.668903 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -206.552893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.552893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.751316 (E_RNA) where: Base-Base interactions energy: -145.114 where: short stacking energy: -50.349 Base-Backbone interact. energy: -0.278 local terms energy: -61.358708 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -243.977349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.977349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.146018 (E_RNA) where: Base-Base interactions energy: -169.310 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.108 local terms energy: -74.728618 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -249.172415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.172415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.411583 (E_RNA) where: Base-Base interactions energy: -173.414 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.002 local terms energy: -75.995530 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -244.148944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.148944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.515188 (E_RNA) where: Base-Base interactions energy: -170.613 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.187 local terms energy: -73.715201 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -233.470449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.470449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.753341 (E_RNA) where: Base-Base interactions energy: -169.018 where: short stacking energy: -67.590 Base-Backbone interact. energy: -0.004 local terms energy: -64.732241 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -232.923628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.923628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.367658 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -65.475 Base-Backbone interact. energy: 1.402 local terms energy: -73.875533 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -227.188108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.407982 (E_RNA) where: Base-Base interactions energy: -155.112 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.000 local terms energy: -72.295874 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -21.062 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -218.344712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.344712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.367441 (E_RNA) where: Base-Base interactions energy: -154.259 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.000 local terms energy: -64.108033 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -9.082 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -222.834766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.834766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.883087 (E_RNA) where: Base-Base interactions energy: -154.833 where: short stacking energy: -56.942 Base-Backbone interact. energy: -0.685 local terms energy: -67.364838 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -209.645319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.645319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.349905 (E_RNA) where: Base-Base interactions energy: -140.834 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.104 local terms energy: -69.411779 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -210.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.230341 (E_RNA) where: Base-Base interactions energy: -151.216 where: short stacking energy: -57.311 Base-Backbone interact. energy: -0.006 local terms energy: -60.008553 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -243.363450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.363450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.713191 (E_RNA) where: Base-Base interactions energy: -165.711 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.009 local terms energy: -77.993636 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -243.289510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.505540 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -61.833 Base-Backbone interact. energy: -0.160 local terms energy: -74.457437 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -238.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.415287 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -63.990 Base-Backbone interact. energy: -0.028 local terms energy: -75.060886 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -239.637699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.758645 (E_RNA) where: Base-Base interactions energy: -165.946 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.070 local terms energy: -73.742140 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -233.313296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.313296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.528732 (E_RNA) where: Base-Base interactions energy: -157.859 where: short stacking energy: -65.502 Base-Backbone interact. energy: 0.004 local terms energy: -75.673343 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -225.520506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.520506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.418766 (E_RNA) where: Base-Base interactions energy: -151.837 where: short stacking energy: -57.266 Base-Backbone interact. energy: -0.160 local terms energy: -74.422161 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -230.665754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.665754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.932735 (E_RNA) where: Base-Base interactions energy: -162.289 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.374 local terms energy: -68.269275 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -222.235431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.748202 (E_RNA) where: Base-Base interactions energy: -152.445 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.117 local terms energy: -70.186988 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -206.343006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.343006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.471186 (E_RNA) where: Base-Base interactions energy: -143.229 where: short stacking energy: -60.312 Base-Backbone interact. energy: 1.434 local terms energy: -64.675868 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -210.788426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.788426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.732089 (E_RNA) where: Base-Base interactions energy: -151.433 where: short stacking energy: -56.252 Base-Backbone interact. energy: -0.001 local terms energy: -60.297903 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -248.711731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.959518 (E_RNA) where: Base-Base interactions energy: -173.530 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.020 local terms energy: -75.409483 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -242.513247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.513247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.513247 (E_RNA) where: Base-Base interactions energy: -165.269 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.007 local terms energy: -77.237648 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -240.321342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.321342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.545375 (E_RNA) where: Base-Base interactions energy: -169.412 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.118 local terms energy: -71.015217 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -231.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.466573 (E_RNA) where: Base-Base interactions energy: -160.474 where: short stacking energy: -60.605 Base-Backbone interact. energy: 0.485 local terms energy: -71.477863 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -224.650238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.660058 (E_RNA) where: Base-Base interactions energy: -158.744 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.015 local terms energy: -65.901440 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -220.295938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.534073 (E_RNA) where: Base-Base interactions energy: -150.493 where: short stacking energy: -61.348 Base-Backbone interact. energy: -0.002 local terms energy: -70.039484 where: bonds (distance) C4'-P energy: -9.078 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -216.543195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.543195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649395 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -55.792 Base-Backbone interact. energy: -0.110 local terms energy: -63.554007 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -227.246765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.246765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.264723 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -66.937 Base-Backbone interact. energy: 0.355 local terms energy: -72.130381 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -219.142500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144863 (E_RNA) where: Base-Base interactions energy: -149.843 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.172 local terms energy: -69.130035 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -206.236981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.236981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.548871 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -57.495 Base-Backbone interact. energy: -0.101 local terms energy: -62.714030 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -250.467819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539511 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -75.277 Base-Backbone interact. energy: 1.833 local terms energy: -81.283992 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -242.311359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.311359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.318341 (E_RNA) where: Base-Base interactions energy: -167.649 where: short stacking energy: -68.718 Base-Backbone interact. energy: 0.621 local terms energy: -75.289789 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -242.512355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.512355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917072 (E_RNA) where: Base-Base interactions energy: -162.904 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.317 local terms energy: -79.696951 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -235.515350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.515350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.808422 (E_RNA) where: Base-Base interactions energy: -163.884 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.002 local terms energy: -71.923012 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -228.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.131708 (E_RNA) where: Base-Base interactions energy: -156.754 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.101 local terms energy: -72.277316 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -20.054 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -226.757072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.068517 (E_RNA) where: Base-Base interactions energy: -152.390 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.160 local terms energy: -74.518401 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -221.869710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.869710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.091085 (E_RNA) where: Base-Base interactions energy: -155.475 where: short stacking energy: -60.406 Base-Backbone interact. energy: 0.422 local terms energy: -67.037919 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -11.680 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -216.290027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.290027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.451294 (E_RNA) where: Base-Base interactions energy: -144.474 where: short stacking energy: -62.123 Base-Backbone interact. energy: -0.127 local terms energy: -71.850575 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -220.005117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.005117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.272213 (E_RNA) where: Base-Base interactions energy: -148.546 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.140 local terms energy: -71.586211 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -194.782686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.782686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.839868 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.052 local terms energy: -59.371086 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -240.955307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.955307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960309 (E_RNA) where: Base-Base interactions energy: -168.897 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.659 local terms energy: -71.404940 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -246.937158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.937158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.943624 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -60.726 Base-Backbone interact. energy: -0.257 local terms energy: -77.150470 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -243.965669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.965669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.974648 (E_RNA) where: Base-Base interactions energy: -171.198 where: short stacking energy: -64.870 Base-Backbone interact. energy: -0.087 local terms energy: -72.689341 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -233.874785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.098162 (E_RNA) where: Base-Base interactions energy: -164.337 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.013 local terms energy: -69.748482 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -227.929919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.929919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.154086 (E_RNA) where: Base-Base interactions energy: -153.938 where: short stacking energy: -61.049 Base-Backbone interact. energy: -0.094 local terms energy: -74.121756 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -9.316 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -229.992710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.992710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.216122 (E_RNA) where: Base-Base interactions energy: -160.895 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.114 local terms energy: -69.206496 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -224.405485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.405485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.775207 (E_RNA) where: Base-Base interactions energy: -156.329 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.100 local terms energy: -68.346296 where: bonds (distance) C4'-P energy: -11.467 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -223.165529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.165529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.050182 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.032 local terms energy: -81.848397 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -204.017485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.017485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050657 (E_RNA) where: Base-Base interactions energy: -140.566 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.674 local terms energy: -62.810645 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -197.109232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.109232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.116523 (E_RNA) where: Base-Base interactions energy: -135.338 where: short stacking energy: -49.569 Base-Backbone interact. energy: -0.599 local terms energy: -61.179372 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -4.575 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -244.819149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.819149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.119791 (E_RNA) where: Base-Base interactions energy: -169.394 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.084 local terms energy: -75.642173 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -243.254789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.254789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.490942 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -60.591 Base-Backbone interact. energy: -0.166 local terms energy: -72.530150 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -241.771495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.771495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.966115 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.003 local terms energy: -82.671284 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -236.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492986 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -71.264 Base-Backbone interact. energy: -0.037 local terms energy: -75.752678 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -231.798524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.798524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.824997 (E_RNA) where: Base-Base interactions energy: -156.149 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.006 local terms energy: -75.670244 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -232.212976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.212976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.237505 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.722 local terms energy: -75.082818 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -229.203050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.203050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.203623 (E_RNA) where: Base-Base interactions energy: -155.259 where: short stacking energy: -63.418 Base-Backbone interact. energy: -0.063 local terms energy: -73.882144 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -225.049184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.049604 (E_RNA) where: Base-Base interactions energy: -156.390 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.092 local terms energy: -68.567205 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -209.684565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005162 (E_RNA) where: Base-Base interactions energy: -145.456 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.065 local terms energy: -64.484601 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -210.526752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.526752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.722231 (E_RNA) where: Base-Base interactions energy: -137.184 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.093 local terms energy: -73.445179 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -253.070482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.070482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.086227 (E_RNA) where: Base-Base interactions energy: -179.356 where: short stacking energy: -68.858 Base-Backbone interact. energy: 0.843 local terms energy: -74.573316 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -241.811295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.811295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.833893 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -65.235 Base-Backbone interact. energy: -0.040 local terms energy: -81.844417 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -238.708565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.708565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.167468 (E_RNA) where: Base-Base interactions energy: -168.547 where: short stacking energy: -65.079 Base-Backbone interact. energy: -0.112 local terms energy: -70.508441 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -241.210223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.210223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.335714 (E_RNA) where: Base-Base interactions energy: -170.351 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.185 local terms energy: -70.800081 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -12.044 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -19.423 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -230.568947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.568947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.640678 (E_RNA) where: Base-Base interactions energy: -162.572 where: short stacking energy: -68.614 Base-Backbone interact. energy: -0.005 local terms energy: -68.063903 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -228.785969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.407115 (E_RNA) where: Base-Base interactions energy: -158.020 where: short stacking energy: -65.718 Base-Backbone interact. energy: -0.098 local terms energy: -71.289524 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -219.339551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.339551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.552433 (E_RNA) where: Base-Base interactions energy: -150.867 where: short stacking energy: -60.689 Base-Backbone interact. energy: -0.108 local terms energy: -68.576937 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -216.260917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.591917 (E_RNA) where: Base-Base interactions energy: -154.242 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.204 local terms energy: -62.146215 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -213.657807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976522 (E_RNA) where: Base-Base interactions energy: -149.988 where: short stacking energy: -55.942 Base-Backbone interact. energy: 0.297 local terms energy: -64.285900 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -220.772688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.772688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822537 (E_RNA) where: Base-Base interactions energy: -152.671 where: short stacking energy: -62.035 Base-Backbone interact. energy: 1.927 local terms energy: -70.078163 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -246.240939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.240939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.259942 (E_RNA) where: Base-Base interactions energy: -165.958 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.096 local terms energy: -80.206206 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -243.637664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.637664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.692101 (E_RNA) where: Base-Base interactions energy: -171.139 where: short stacking energy: -65.592 Base-Backbone interact. energy: -0.099 local terms energy: -72.454017 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -236.465622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.465622 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.011 local terms energy: -74.872218 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -236.689180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.689180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.750619 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.024 local terms energy: -76.261646 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -230.263707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.599475 (E_RNA) where: Base-Base interactions energy: -156.019 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.010 local terms energy: -74.570748 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -19.358 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -231.828047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.134167 (E_RNA) where: Base-Base interactions energy: -158.350 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.026 local terms energy: -73.757803 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -226.667983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.667983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.692068 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.269 local terms energy: -67.322899 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -217.596085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.596085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.771144 (E_RNA) where: Base-Base interactions energy: -149.728 where: short stacking energy: -60.663 Base-Backbone interact. energy: -0.019 local terms energy: -68.023297 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -203.781149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.781149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.810769 (E_RNA) where: Base-Base interactions energy: -145.928 where: short stacking energy: -58.049 Base-Backbone interact. energy: 0.264 local terms energy: -58.146426 where: bonds (distance) C4'-P energy: -5.981 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -213.972742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.086270 (E_RNA) where: Base-Base interactions energy: -144.326 where: short stacking energy: -57.178 Base-Backbone interact. energy: -0.001 local terms energy: -69.759101 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -245.026583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.026583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.126427 (E_RNA) where: Base-Base interactions energy: -165.886 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.003 local terms energy: -79.238116 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -244.296399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.296399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.401699 (E_RNA) where: Base-Base interactions energy: -162.128 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.298 local terms energy: -81.975496 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -240.359232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.359232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477395 (E_RNA) where: Base-Base interactions energy: -165.023 where: short stacking energy: -66.904 Base-Backbone interact. energy: -0.004 local terms energy: -75.450634 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -237.754774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.754774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019423 (E_RNA) where: Base-Base interactions energy: -169.847 where: short stacking energy: -68.700 Base-Backbone interact. energy: -0.028 local terms energy: -68.143819 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -19.705 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -234.970495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.970495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.093408 (E_RNA) where: Base-Base interactions energy: -159.186 where: short stacking energy: -62.000 Base-Backbone interact. energy: -1.056 local terms energy: -74.851577 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -222.143647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.143647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.247556 (E_RNA) where: Base-Base interactions energy: -159.039 where: short stacking energy: -58.916 Base-Backbone interact. energy: -0.025 local terms energy: -63.184007 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -224.182843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.499749 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -62.878 Base-Backbone interact. energy: 0.124 local terms energy: -72.083479 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -223.526588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.526588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.666510 (E_RNA) where: Base-Base interactions energy: -155.525 where: short stacking energy: -56.020 Base-Backbone interact. energy: -0.055 local terms energy: -68.086994 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -214.375224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.375224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.535849 (E_RNA) where: Base-Base interactions energy: -137.492 where: short stacking energy: -53.518 Base-Backbone interact. energy: -0.190 local terms energy: -76.853186 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -209.942609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.942609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080815 (E_RNA) where: Base-Base interactions energy: -139.480 where: short stacking energy: -57.953 Base-Backbone interact. energy: 0.272 local terms energy: -70.872847 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -249.150330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.150330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.413315 (E_RNA) where: Base-Base interactions energy: -169.454 where: short stacking energy: -72.500 Base-Backbone interact. energy: -0.239 local terms energy: -79.720629 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -12.942 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -245.424645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.424645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.557789 (E_RNA) where: Base-Base interactions energy: -166.858 where: short stacking energy: -71.678 Base-Backbone interact. energy: -2.127 local terms energy: -76.572549 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -243.780589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.780589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.901850 (E_RNA) where: Base-Base interactions energy: -168.513 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.100 local terms energy: -75.289265 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -237.480534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.480534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.532218 (E_RNA) where: Base-Base interactions energy: -163.115 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.083 local terms energy: -74.334669 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -228.502609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.502609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581273 (E_RNA) where: Base-Base interactions energy: -164.382 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.084 local terms energy: -64.114838 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -233.304211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.304211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.005504 (E_RNA) where: Base-Base interactions energy: -168.794 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.438 local terms energy: -64.773666 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -18.294 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -222.911463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.911463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989656 (E_RNA) where: Base-Base interactions energy: -153.662 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.023 local terms energy: -69.304696 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -210.736182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.736182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.206278 (E_RNA) where: Base-Base interactions energy: -145.606 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.004 local terms energy: -65.596499 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -17.033 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -210.635933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450973 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.068 local terms energy: -66.649025 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -195.808946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.808946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.911569 (E_RNA) where: Base-Base interactions energy: -137.689 where: short stacking energy: -47.880 Base-Backbone interact. energy: -0.739 local terms energy: -57.483227 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -254.050075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.050075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.098925 (E_RNA) where: Base-Base interactions energy: -176.284 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.508 local terms energy: -77.307374 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -234.772382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.772382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.922843 (E_RNA) where: Base-Base interactions energy: -161.300 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.183 local terms energy: -73.440071 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -235.987891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.987891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.096493 (E_RNA) where: Base-Base interactions energy: -164.685 where: short stacking energy: -67.534 Base-Backbone interact. energy: -0.072 local terms energy: -71.339902 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -231.179163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.179163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.603178 (E_RNA) where: Base-Base interactions energy: -160.325 where: short stacking energy: -70.577 Base-Backbone interact. energy: -1.200 local terms energy: -70.078136 where: bonds (distance) C4'-P energy: -10.017 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -236.455757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.455757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.724998 (E_RNA) where: Base-Base interactions energy: -164.471 where: short stacking energy: -67.007 Base-Backbone interact. energy: -0.000 local terms energy: -72.254036 where: bonds (distance) C4'-P energy: -7.358 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -233.874674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.874674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936555 (E_RNA) where: Base-Base interactions energy: -161.589 where: short stacking energy: -62.410 Base-Backbone interact. energy: 0.237 local terms energy: -72.584746 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -224.739716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.066824 (E_RNA) where: Base-Base interactions energy: -147.881 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.019 local terms energy: -77.166701 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -217.176001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.176001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.754609 (E_RNA) where: Base-Base interactions energy: -151.909 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.105 local terms energy: -65.739727 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.235 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -207.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.430240 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -58.095 Base-Backbone interact. energy: -0.099 local terms energy: -59.879383 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -212.339799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.339799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.358603 (E_RNA) where: Base-Base interactions energy: -147.689 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.095 local terms energy: -64.575018 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -9.002 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -246.178042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.178042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.250961 (E_RNA) where: Base-Base interactions energy: -168.469 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.057 local terms energy: -77.724496 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -246.050734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.050734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070076 (E_RNA) where: Base-Base interactions energy: -167.389 where: short stacking energy: -69.772 Base-Backbone interact. energy: -0.030 local terms energy: -78.651590 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -239.773606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.773606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.116213 (E_RNA) where: Base-Base interactions energy: -162.109 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.289 local terms energy: -77.717946 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -235.255943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.255943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.739358 (E_RNA) where: Base-Base interactions energy: -163.130 where: short stacking energy: -59.607 Base-Backbone interact. energy: -0.022 local terms energy: -72.586790 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -226.470413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.470413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811175 (E_RNA) where: Base-Base interactions energy: -152.368 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.355 local terms energy: -74.088052 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -228.050489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.050489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.156179 (E_RNA) where: Base-Base interactions energy: -157.771 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.021 local terms energy: -70.364585 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -218.371766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.371766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521619 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.016 local terms energy: -63.442411 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -13.019 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -218.465315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.465315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.553494 (E_RNA) where: Base-Base interactions energy: -145.369 where: short stacking energy: -58.728 Base-Backbone interact. energy: -0.784 local terms energy: -72.400437 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -205.724881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.724881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.030798 (E_RNA) where: Base-Base interactions energy: -135.292 where: short stacking energy: -51.638 Base-Backbone interact. energy: -0.147 local terms energy: -70.591947 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -206.748575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.748575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.839183 (E_RNA) where: Base-Base interactions energy: -140.471 where: short stacking energy: -55.837 Base-Backbone interact. energy: -0.844 local terms energy: -65.523872 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -249.373285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.373285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.590748 (E_RNA) where: Base-Base interactions energy: -166.324 where: short stacking energy: -71.747 Base-Backbone interact. energy: -0.174 local terms energy: -83.093333 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -240.102459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.102459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.776767 (E_RNA) where: Base-Base interactions energy: -167.653 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.003 local terms energy: -73.120686 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -242.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.985529 (E_RNA) where: Base-Base interactions energy: -169.493 where: short stacking energy: -67.001 Base-Backbone interact. energy: -0.170 local terms energy: -73.321787 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -243.399209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.399209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432900 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.099 local terms energy: -73.162731 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -237.841802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.841802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.994260 (E_RNA) where: Base-Base interactions energy: -162.201 where: short stacking energy: -64.369 Base-Backbone interact. energy: -0.097 local terms energy: -75.696434 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -225.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.058936 (E_RNA) where: Base-Base interactions energy: -152.185 where: short stacking energy: -53.697 Base-Backbone interact. energy: -0.261 local terms energy: -73.612887 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -222.718167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.718167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.148612 (E_RNA) where: Base-Base interactions energy: -151.608 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.112 local terms energy: -71.429370 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -219.867974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.804920 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -57.362 Base-Backbone interact. energy: -0.596 local terms energy: -68.323182 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -210.094260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.094260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.378283 (E_RNA) where: Base-Base interactions energy: -139.222 where: short stacking energy: -59.631 Base-Backbone interact. energy: -0.481 local terms energy: -70.676051 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -205.845854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.845854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.961320 (E_RNA) where: Base-Base interactions energy: -147.050 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.042 local terms energy: -58.870028 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -17.192 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -241.907632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.128711 (E_RNA) where: Base-Base interactions energy: -164.815 where: short stacking energy: -72.886 Base-Backbone interact. energy: -0.003 local terms energy: -77.310705 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -248.489497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.617449 (E_RNA) where: Base-Base interactions energy: -166.695 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.002 local terms energy: -81.919752 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -248.334911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.334911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.614853 (E_RNA) where: Base-Base interactions energy: -177.242 where: short stacking energy: -56.943 Base-Backbone interact. energy: 0.004 local terms energy: -71.377112 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -14.807 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -243.557495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.557495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.606312 (E_RNA) where: Base-Base interactions energy: -170.796 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.112 local terms energy: -72.699128 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -231.577802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.577802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.747949 (E_RNA) where: Base-Base interactions energy: -158.847 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.075 local terms energy: -72.825989 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -236.667465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.667465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.427098 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -56.252 Base-Backbone interact. energy: 0.622 local terms energy: -72.189542 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -219.952827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.952827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.274675 (E_RNA) where: Base-Base interactions energy: -146.673 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.100 local terms energy: -73.501795 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -214.009168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.009168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.503404 (E_RNA) where: Base-Base interactions energy: -144.738 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.083 local terms energy: -69.682072 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -11.436 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -21.179 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -224.484121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.484121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.491136 (E_RNA) where: Base-Base interactions energy: -160.633 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.097 local terms energy: -63.761428 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -206.474665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.474665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.740893 (E_RNA) where: Base-Base interactions energy: -147.922 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.010 local terms energy: -58.808839 where: bonds (distance) C4'-P energy: -6.364 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -12.029 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -243.696071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.836319 (E_RNA) where: Base-Base interactions energy: -172.767 where: short stacking energy: -72.624 Base-Backbone interact. energy: -0.001 local terms energy: -71.068744 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -245.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448482 (E_RNA) where: Base-Base interactions energy: -164.813 where: short stacking energy: -72.595 Base-Backbone interact. energy: 0.105 local terms energy: -80.740075 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -247.556368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.556368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.587346 (E_RNA) where: Base-Base interactions energy: -180.110 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.004 local terms energy: -67.472547 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -235.610321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.610321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107497 (E_RNA) where: Base-Base interactions energy: -157.231 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.482 local terms energy: -78.394229 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -220.575589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.575589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.582465 (E_RNA) where: Base-Base interactions energy: -146.535 where: short stacking energy: -57.930 Base-Backbone interact. energy: -0.011 local terms energy: -74.036002 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -225.550748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.550748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.088247 (E_RNA) where: Base-Base interactions energy: -158.444 where: short stacking energy: -68.658 Base-Backbone interact. energy: 1.211 local terms energy: -68.855717 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -222.464407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.464407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.480979 (E_RNA) where: Base-Base interactions energy: -158.410 where: short stacking energy: -62.350 Base-Backbone interact. energy: -1.127 local terms energy: -62.944347 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -12.210 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -15.638 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -222.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711268 (E_RNA) where: Base-Base interactions energy: -163.158 where: short stacking energy: -61.399 Base-Backbone interact. energy: 1.860 local terms energy: -61.413565 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -3.473 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -205.563445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.563445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.691669 (E_RNA) where: Base-Base interactions energy: -141.944 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.035 local terms energy: -63.712448 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -208.147891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.427051 (E_RNA) where: Base-Base interactions energy: -156.767 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.671 local terms energy: -50.989034 where: bonds (distance) C4'-P energy: -6.810 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -249.376715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.376715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.522699 (E_RNA) where: Base-Base interactions energy: -173.211 where: short stacking energy: -69.670 Base-Backbone interact. energy: -0.094 local terms energy: -76.217962 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -248.805361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.805361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.826210 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.091 local terms energy: -67.647576 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -15.831 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -236.353376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.353376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856211 (E_RNA) where: Base-Base interactions energy: -167.933 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.324 local terms energy: -68.598993 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -235.021896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.021896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.487849 (E_RNA) where: Base-Base interactions energy: -168.993 where: short stacking energy: -58.282 Base-Backbone interact. energy: -0.070 local terms energy: -66.424554 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -232.391482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.427761 (E_RNA) where: Base-Base interactions energy: -163.419 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.047 local terms energy: -68.961934 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -223.135408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.135408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.209421 (E_RNA) where: Base-Base interactions energy: -148.991 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.103 local terms energy: -74.116007 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -224.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.971197 (E_RNA) where: Base-Base interactions energy: -151.239 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.058 local terms energy: -73.674717 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -222.913240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.913240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089505 (E_RNA) where: Base-Base interactions energy: -151.811 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.067 local terms energy: -71.211738 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -20.432 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -218.546589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868140 (E_RNA) where: Base-Base interactions energy: -145.257 where: short stacking energy: -59.689 Base-Backbone interact. energy: -0.123 local terms energy: -73.488262 where: bonds (distance) C4'-P energy: -11.439 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -212.193100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.656898 (E_RNA) where: Base-Base interactions energy: -148.913 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.069 local terms energy: -63.674585 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -19.554 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -246.968601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.968601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.993151 (E_RNA) where: Base-Base interactions energy: -172.298 where: short stacking energy: -68.414 Base-Backbone interact. energy: -0.389 local terms energy: -74.306733 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -245.887063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.887063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488604 (E_RNA) where: Base-Base interactions energy: -173.541 where: short stacking energy: -62.177 Base-Backbone interact. energy: 0.783 local terms energy: -73.730440 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -242.784272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.784272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.247257 (E_RNA) where: Base-Base interactions energy: -165.482 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.002 local terms energy: -77.763112 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -239.383025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.383025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.479090 (E_RNA) where: Base-Base interactions energy: -160.228 where: short stacking energy: -70.880 Base-Backbone interact. energy: -0.043 local terms energy: -79.207342 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -232.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.178652 (E_RNA) where: Base-Base interactions energy: -159.351 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.046 local terms energy: -73.781438 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -235.193019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195451 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.807 local terms energy: -77.063215 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -214.842903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.842903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.050071 (E_RNA) where: Base-Base interactions energy: -142.883 where: short stacking energy: -54.144 Base-Backbone interact. energy: -0.040 local terms energy: -72.127239 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -217.750373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139092 (E_RNA) where: Base-Base interactions energy: -150.054 where: short stacking energy: -64.968 Base-Backbone interact. energy: -0.013 local terms energy: -68.072852 where: bonds (distance) C4'-P energy: -11.584 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -18.998 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -209.835829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.835829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.031102 (E_RNA) where: Base-Base interactions energy: -140.626 where: short stacking energy: -56.275 Base-Backbone interact. energy: -0.004 local terms energy: -69.400952 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -17.376 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -215.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.574921 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.103 local terms energy: -65.129075 where: bonds (distance) C4'-P energy: -9.661 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -249.875924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.875924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.323378 (E_RNA) where: Base-Base interactions energy: -173.460 where: short stacking energy: -63.182 Base-Backbone interact. energy: 0.193 local terms energy: -77.056258 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -249.475154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.475154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.475154 (E_RNA) where: Base-Base interactions energy: -171.232 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.859 local terms energy: -77.384396 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -244.720699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.720699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.837446 (E_RNA) where: Base-Base interactions energy: -167.738 where: short stacking energy: -71.330 Base-Backbone interact. energy: -0.064 local terms energy: -77.035402 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -234.546700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.546700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614120 (E_RNA) where: Base-Base interactions energy: -159.874 where: short stacking energy: -63.724 Base-Backbone interact. energy: -0.149 local terms energy: -74.591021 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -232.889832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.889832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.909900 (E_RNA) where: Base-Base interactions energy: -158.731 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.021 local terms energy: -74.157280 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -223.300376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.300376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.675042 (E_RNA) where: Base-Base interactions energy: -151.888 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.069 local terms energy: -71.717712 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -11.549 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -224.146638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.413804 (E_RNA) where: Base-Base interactions energy: -158.006 where: short stacking energy: -59.787 Base-Backbone interact. energy: -0.041 local terms energy: -66.367744 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -213.236288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.236288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.282597 (E_RNA) where: Base-Base interactions energy: -148.555 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.682 local terms energy: -64.045427 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -220.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.374299 (E_RNA) where: Base-Base interactions energy: -153.841 where: short stacking energy: -57.989 Base-Backbone interact. energy: -0.193 local terms energy: -66.339878 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -211.559692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.559692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702787 (E_RNA) where: Base-Base interactions energy: -144.557 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.983 local terms energy: -66.163111 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -245.363327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.363327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.521974 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -62.275 Base-Backbone interact. energy: -0.768 local terms energy: -72.908832 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -242.222904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.602276 (E_RNA) where: Base-Base interactions energy: -166.224 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.001 local terms energy: -76.378111 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -240.311991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.311991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.499419 (E_RNA) where: Base-Base interactions energy: -163.714 where: short stacking energy: -66.713 Base-Backbone interact. energy: -0.100 local terms energy: -76.684666 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -234.800320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.800320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.874160 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.210 local terms energy: -75.491986 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -235.671570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.838504 (E_RNA) where: Base-Base interactions energy: -162.969 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.000 local terms energy: -72.869390 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -218.016936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552496 (E_RNA) where: Base-Base interactions energy: -161.852 where: short stacking energy: -58.953 Base-Backbone interact. energy: 0.723 local terms energy: -57.423687 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -223.136508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.136508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.192625 (E_RNA) where: Base-Base interactions energy: -154.250 where: short stacking energy: -54.315 Base-Backbone interact. energy: -0.009 local terms energy: -68.933799 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -212.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093273 (E_RNA) where: Base-Base interactions energy: -150.890 where: short stacking energy: -51.918 Base-Backbone interact. energy: -0.123 local terms energy: -62.080259 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -209.809542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.809542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.996614 (E_RNA) where: Base-Base interactions energy: -145.856 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.006 local terms energy: -64.134297 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -221.133541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.133541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.234181 (E_RNA) where: Base-Base interactions energy: -153.020 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.419 local terms energy: -67.794641 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -248.307210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.307210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.518631 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.480 local terms energy: -80.963673 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -242.406972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.406972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408961 (E_RNA) where: Base-Base interactions energy: -169.230 where: short stacking energy: -76.181 Base-Backbone interact. energy: 2.035 local terms energy: -75.213149 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -233.598855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.598855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.689402 (E_RNA) where: Base-Base interactions energy: -165.223 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.058 local terms energy: -68.408653 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -233.468206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.468206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.507974 (E_RNA) where: Base-Base interactions energy: -161.589 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.035 local terms energy: -71.884246 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -234.881194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.881194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.911949 (E_RNA) where: Base-Base interactions energy: -152.743 where: short stacking energy: -68.692 Base-Backbone interact. energy: -0.009 local terms energy: -82.160674 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -223.934828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.934828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.112736 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.018 local terms energy: -70.695972 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -224.902253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.902253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.028086 (E_RNA) where: Base-Base interactions energy: -154.703 where: short stacking energy: -60.090 Base-Backbone interact. energy: -0.001 local terms energy: -70.324584 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -219.713936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.713936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.906842 (E_RNA) where: Base-Base interactions energy: -144.088 where: short stacking energy: -53.876 Base-Backbone interact. energy: -0.244 local terms energy: -75.574467 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -219.856511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.856511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.922967 (E_RNA) where: Base-Base interactions energy: -156.970 where: short stacking energy: -58.879 Base-Backbone interact. energy: -0.209 local terms energy: -62.743621 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -208.983616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.983616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.252196 (E_RNA) where: Base-Base interactions energy: -149.915 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.006 local terms energy: -59.330935 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -247.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.926638 (E_RNA) where: Base-Base interactions energy: -169.463 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.289 local terms energy: -78.174742 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -243.471066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.471066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.471066 (E_RNA) where: Base-Base interactions energy: -173.424 where: short stacking energy: -69.936 Base-Backbone interact. energy: -0.100 local terms energy: -69.947612 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -239.735147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.735147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.868712 (E_RNA) where: Base-Base interactions energy: -162.864 where: short stacking energy: -66.458 Base-Backbone interact. energy: 0.181 local terms energy: -77.185802 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -236.424003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.424003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.602188 (E_RNA) where: Base-Base interactions energy: -169.452 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.042 local terms energy: -67.109096 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -231.843852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.843852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.080141 (E_RNA) where: Base-Base interactions energy: -152.007 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.513 local terms energy: -79.560559 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -233.526889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.526889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.700257 (E_RNA) where: Base-Base interactions energy: -162.230 where: short stacking energy: -62.445 Base-Backbone interact. energy: -0.100 local terms energy: -71.370043 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -235.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.759122 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.383 local terms energy: -62.209914 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -212.615452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.804342 (E_RNA) where: Base-Base interactions energy: -146.288 where: short stacking energy: -59.403 Base-Backbone interact. energy: -0.103 local terms energy: -66.412762 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -19.453 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -220.869671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.869671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.498152 (E_RNA) where: Base-Base interactions energy: -150.611 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.086 local terms energy: -70.801185 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -207.794298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.794298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.115262 (E_RNA) where: Base-Base interactions energy: -145.069 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.002 local terms energy: -63.044896 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -248.007406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.007406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.273386 (E_RNA) where: Base-Base interactions energy: -175.166 where: short stacking energy: -65.661 Base-Backbone interact. energy: -0.874 local terms energy: -72.233799 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -244.094195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.094195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.194935 (E_RNA) where: Base-Base interactions energy: -173.259 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.459 local terms energy: -70.476505 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -8.176 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -234.794996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.929194 (E_RNA) where: Base-Base interactions energy: -166.259 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.006 local terms energy: -68.664032 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -11.846 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -236.263936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.263936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.480176 (E_RNA) where: Base-Base interactions energy: -163.892 where: short stacking energy: -63.927 Base-Backbone interact. energy: 1.123 local terms energy: -73.710542 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -237.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.109245 (E_RNA) where: Base-Base interactions energy: -166.510 where: short stacking energy: -65.915 Base-Backbone interact. energy: 0.034 local terms energy: -70.633390 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -226.602682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.602682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.616075 (E_RNA) where: Base-Base interactions energy: -151.225 where: short stacking energy: -55.322 Base-Backbone interact. energy: -0.024 local terms energy: -75.367618 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -225.246477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.246477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.513373 (E_RNA) where: Base-Base interactions energy: -154.028 where: short stacking energy: -54.297 Base-Backbone interact. energy: -0.020 local terms energy: -71.465282 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -213.096552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.096552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278469 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -57.383 Base-Backbone interact. energy: -0.126 local terms energy: -64.775419 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -217.979061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.979061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140955 (E_RNA) where: Base-Base interactions energy: -149.570 where: short stacking energy: -58.756 Base-Backbone interact. energy: -0.131 local terms energy: -68.439637 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -215.963040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.963040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.385694 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.113 local terms energy: -66.925968 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -9.754 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -243.534218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.534218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673171 (E_RNA) where: Base-Base interactions energy: -170.178 where: short stacking energy: -65.831 Base-Backbone interact. energy: 0.038 local terms energy: -73.533584 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -242.724596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.705050 (E_RNA) where: Base-Base interactions energy: -171.945 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.312 local terms energy: -71.448229 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -234.618117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.618117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.854520 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.004 local terms energy: -77.387873 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -240.847304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.847304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.981725 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.191 local terms energy: -77.246270 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -233.956385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.958492 (E_RNA) where: Base-Base interactions energy: -174.270 where: short stacking energy: -66.410 Base-Backbone interact. energy: 0.122 local terms energy: -59.810501 where: bonds (distance) C4'-P energy: -4.498 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -233.819918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.863554 (E_RNA) where: Base-Base interactions energy: -172.808 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.054 local terms energy: -61.001590 where: bonds (distance) C4'-P energy: -4.589 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -220.685287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.685287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.874370 (E_RNA) where: Base-Base interactions energy: -150.770 where: short stacking energy: -65.167 Base-Backbone interact. energy: -0.001 local terms energy: -70.103555 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -8.093 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -218.444924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.444924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.679288 (E_RNA) where: Base-Base interactions energy: -147.638 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.588 local terms energy: -70.452754 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -208.721809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.721809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.894898 (E_RNA) where: Base-Base interactions energy: -142.989 where: short stacking energy: -55.424 Base-Backbone interact. energy: -0.089 local terms energy: -65.817395 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -208.949307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.949307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.153379 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -56.062 Base-Backbone interact. energy: -0.033 local terms energy: -63.005675 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -241.382890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.382890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.405081 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.095 local terms energy: -81.807605 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -248.819343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.819343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920571 (E_RNA) where: Base-Base interactions energy: -169.500 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.053 local terms energy: -79.367417 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -243.178997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.446295 (E_RNA) where: Base-Base interactions energy: -173.599 where: short stacking energy: -64.699 Base-Backbone interact. energy: 0.990 local terms energy: -70.837398 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -237.086764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.086764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.112210 (E_RNA) where: Base-Base interactions energy: -162.320 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.095 local terms energy: -74.696892 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -22.425 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -230.051384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.051384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.275348 (E_RNA) where: Base-Base interactions energy: -163.443 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.044 local terms energy: -66.789079 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -235.044470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.044470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.115372 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.075 local terms energy: -70.111157 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -217.745478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.745478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.892520 (E_RNA) where: Base-Base interactions energy: -156.212 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.002 local terms energy: -61.678575 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -8.184 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -213.075530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.075530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.077421 (E_RNA) where: Base-Base interactions energy: -143.463 where: short stacking energy: -58.602 Base-Backbone interact. energy: -0.098 local terms energy: -69.516671 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -209.538478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.538478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707229 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.005 local terms energy: -65.192767 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -8.071 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -206.264488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.264488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.470328 (E_RNA) where: Base-Base interactions energy: -140.124 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.737 local terms energy: -65.609514 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -250.873641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.873641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.986045 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -78.369 Base-Backbone interact. energy: -0.016 local terms energy: -72.624736 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -241.184236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.184236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.286632 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.485 local terms energy: -73.414808 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -14.211 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -242.031084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.031084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124043 (E_RNA) where: Base-Base interactions energy: -169.330 where: short stacking energy: -74.053 Base-Backbone interact. energy: -0.011 local terms energy: -72.783163 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -233.190862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.190862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.222288 (E_RNA) where: Base-Base interactions energy: -160.928 where: short stacking energy: -56.363 Base-Backbone interact. energy: -0.104 local terms energy: -72.189649 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -225.572452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.572452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.162741 (E_RNA) where: Base-Base interactions energy: -159.579 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.010 local terms energy: -66.573422 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -19.076 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -224.178404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.178404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.411355 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.029 local terms energy: -74.407551 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -216.885936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.885936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046356 (E_RNA) where: Base-Base interactions energy: -149.867 where: short stacking energy: -63.393 Base-Backbone interact. energy: -0.522 local terms energy: -66.657891 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -223.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253223 (E_RNA) where: Base-Base interactions energy: -145.161 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.182 local terms energy: -77.910551 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -223.137226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176576 (E_RNA) where: Base-Base interactions energy: -154.533 where: short stacking energy: -60.013 Base-Backbone interact. energy: -0.110 local terms energy: -68.533746 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -203.214138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.214138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.574425 (E_RNA) where: Base-Base interactions energy: -139.044 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.494 local terms energy: -64.036109 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -242.330141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.330141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.414705 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -65.584 Base-Backbone interact. energy: -0.008 local terms energy: -76.080832 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -241.653259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.867759 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.103 local terms energy: -76.138260 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -241.588374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.588374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.620262 (E_RNA) where: Base-Base interactions energy: -166.788 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.078 local terms energy: -74.754761 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -231.794981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.964720 (E_RNA) where: Base-Base interactions energy: -154.592 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.640 local terms energy: -76.733404 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -229.158291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.158291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.299267 (E_RNA) where: Base-Base interactions energy: -157.099 where: short stacking energy: -58.073 Base-Backbone interact. energy: -0.149 local terms energy: -72.050713 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -228.276859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475648 (E_RNA) where: Base-Base interactions energy: -158.269 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.718 local terms energy: -69.488468 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -225.119899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.119899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.252592 (E_RNA) where: Base-Base interactions energy: -152.069 where: short stacking energy: -59.615 Base-Backbone interact. energy: 0.012 local terms energy: -73.195092 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -235.157527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.157527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.825004 (E_RNA) where: Base-Base interactions energy: -159.379 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.066 local terms energy: -76.380444 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -208.121596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.121596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.414769 (E_RNA) where: Base-Base interactions energy: -142.618 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.037 local terms energy: -65.760059 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -209.962242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.962242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.041289 (E_RNA) where: Base-Base interactions energy: -148.798 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.038 local terms energy: -61.205542 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -244.480360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.480360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528288 (E_RNA) where: Base-Base interactions energy: -162.108 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.002 local terms energy: -82.417826 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -239.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.646132 (E_RNA) where: Base-Base interactions energy: -163.587 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.125 local terms energy: -75.933506 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -12.435 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -241.455373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.455373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.873895 (E_RNA) where: Base-Base interactions energy: -160.261 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.089 local terms energy: -81.524593 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -233.895007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.895007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.981577 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.120 local terms energy: -70.257195 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -228.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.747853 (E_RNA) where: Base-Base interactions energy: -155.604 where: short stacking energy: -62.629 Base-Backbone interact. energy: 0.057 local terms energy: -73.200101 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -228.372506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.372506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436533 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -59.718 Base-Backbone interact. energy: -0.655 local terms energy: -79.476330 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -223.544043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.544043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.854790 (E_RNA) where: Base-Base interactions energy: -157.114 where: short stacking energy: -63.924 Base-Backbone interact. energy: -0.002 local terms energy: -66.739414 where: bonds (distance) C4'-P energy: -9.714 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -214.662552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.662552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.857424 (E_RNA) where: Base-Base interactions energy: -145.582 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.156 local terms energy: -69.119065 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -210.699270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.699270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.867571 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.001 local terms energy: -57.507933 where: bonds (distance) C4'-P energy: -9.950 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -211.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046275 (E_RNA) where: Base-Base interactions energy: -141.371 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.194 local terms energy: -70.481356 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -250.349333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.349333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.545571 (E_RNA) where: Base-Base interactions energy: -174.255 where: short stacking energy: -60.909 Base-Backbone interact. energy: -0.033 local terms energy: -76.256672 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -239.245578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.245578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.251202 (E_RNA) where: Base-Base interactions energy: -166.701 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.058 local terms energy: -72.491929 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -239.260879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.260879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.312845 (E_RNA) where: Base-Base interactions energy: -162.336 where: short stacking energy: -68.314 Base-Backbone interact. energy: 0.605 local terms energy: -77.581633 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -235.410802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.410802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.616240 (E_RNA) where: Base-Base interactions energy: -157.762 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.001 local terms energy: -77.852533 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -229.630411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.630411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.701710 (E_RNA) where: Base-Base interactions energy: -151.170 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.006 local terms energy: -78.525770 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -223.978558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.978558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.624450 (E_RNA) where: Base-Base interactions energy: -151.944 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.026 local terms energy: -72.653807 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -224.652688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.652688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.803684 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -62.027 Base-Backbone interact. energy: 1.597 local terms energy: -72.036049 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -11.014 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -218.214680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.214680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.467992 (E_RNA) where: Base-Base interactions energy: -156.169 where: short stacking energy: -64.256 Base-Backbone interact. energy: -0.070 local terms energy: -62.229653 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -225.592611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.592611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.833798 (E_RNA) where: Base-Base interactions energy: -159.941 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.156 local terms energy: -65.736352 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -18.037 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -213.216271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.216271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.425479 (E_RNA) where: Base-Base interactions energy: -144.376 where: short stacking energy: -54.785 Base-Backbone interact. energy: -0.111 local terms energy: -68.938301 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -249.731476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.731476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.927151 (E_RNA) where: Base-Base interactions energy: -170.810 where: short stacking energy: -67.929 Base-Backbone interact. energy: -0.112 local terms energy: -79.004631 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -232.855345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.855345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.896976 (E_RNA) where: Base-Base interactions energy: -160.906 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.198 local terms energy: -71.793272 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -237.629333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.629333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.794529 (E_RNA) where: Base-Base interactions energy: -162.918 where: short stacking energy: -68.005 Base-Backbone interact. energy: -0.102 local terms energy: -74.774041 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -238.738221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.738221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.749932 (E_RNA) where: Base-Base interactions energy: -177.122 where: short stacking energy: -63.765 Base-Backbone interact. energy: 0.617 local terms energy: -62.244680 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -229.110843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.110843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.193016 (E_RNA) where: Base-Base interactions energy: -152.931 where: short stacking energy: -63.960 Base-Backbone interact. energy: 0.119 local terms energy: -76.380563 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -224.074072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.074072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.162732 (E_RNA) where: Base-Base interactions energy: -155.212 where: short stacking energy: -65.283 Base-Backbone interact. energy: 0.149 local terms energy: -69.099823 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -222.371656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.371656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419472 (E_RNA) where: Base-Base interactions energy: -151.871 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.073 local terms energy: -70.475889 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -211.176390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.176390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.462657 (E_RNA) where: Base-Base interactions energy: -143.382 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.002 local terms energy: -68.079271 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -219.337888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.337888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.361516 (E_RNA) where: Base-Base interactions energy: -151.967 where: short stacking energy: -61.849 Base-Backbone interact. energy: -0.185 local terms energy: -67.209622 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -17.915 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -204.009313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.009313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.441210 (E_RNA) where: Base-Base interactions energy: -148.281 where: short stacking energy: -58.906 Base-Backbone interact. energy: -0.208 local terms energy: -55.952015 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -7.703 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -248.780311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.780311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.863077 (E_RNA) where: Base-Base interactions energy: -166.006 where: short stacking energy: -74.712 Base-Backbone interact. energy: -0.117 local terms energy: -82.740539 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -241.558176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.558176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.592822 (E_RNA) where: Base-Base interactions energy: -164.064 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.003 local terms energy: -77.526147 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -240.529888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.529888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.961054 (E_RNA) where: Base-Base interactions energy: -179.553 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.099 local terms energy: -61.308901 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -243.924773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.924773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.101592 (E_RNA) where: Base-Base interactions energy: -173.813 where: short stacking energy: -70.513 Base-Backbone interact. energy: -0.001 local terms energy: -70.286674 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -10.177 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -232.320332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.590563 (E_RNA) where: Base-Base interactions energy: -155.221 where: short stacking energy: -62.275 Base-Backbone interact. energy: -0.000 local terms energy: -77.369401 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -227.546083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.546083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.845939 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.010 local terms energy: -68.518450 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -224.054986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.054986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.212967 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.000 local terms energy: -72.991615 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -222.727585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.727585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.425730 (E_RNA) where: Base-Base interactions energy: -161.376 where: short stacking energy: -63.076 Base-Backbone interact. energy: -0.190 local terms energy: -61.859968 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -213.929132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.929132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.038202 (E_RNA) where: Base-Base interactions energy: -147.163 where: short stacking energy: -62.495 Base-Backbone interact. energy: -0.008 local terms energy: -67.867709 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -212.858109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.858109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147120 (E_RNA) where: Base-Base interactions energy: -142.439 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.047 local terms energy: -70.661132 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -248.060127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.226690 (E_RNA) where: Base-Base interactions energy: -169.334 where: short stacking energy: -69.881 Base-Backbone interact. energy: -0.142 local terms energy: -78.750388 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -247.440859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.440859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.459486 (E_RNA) where: Base-Base interactions energy: -171.526 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.035 local terms energy: -75.899005 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -241.568467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.568467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.068918 (E_RNA) where: Base-Base interactions energy: -172.256 where: short stacking energy: -65.351 Base-Backbone interact. energy: -0.184 local terms energy: -69.628721 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -238.448025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.448025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.678556 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -72.598 Base-Backbone interact. energy: -0.001 local terms energy: -74.275748 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -21.804 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -230.526364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.568350 (E_RNA) where: Base-Base interactions energy: -164.897 where: short stacking energy: -66.520 Base-Backbone interact. energy: -0.001 local terms energy: -65.670181 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -225.892143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.892143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.905065 (E_RNA) where: Base-Base interactions energy: -154.903 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.666 local terms energy: -70.336104 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -16.362 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -219.886187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.886187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.445217 (E_RNA) where: Base-Base interactions energy: -150.462 where: short stacking energy: -60.326 Base-Backbone interact. energy: -0.048 local terms energy: -69.935208 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -221.188749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.188749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.325327 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -60.360 Base-Backbone interact. energy: 0.319 local terms energy: -66.604957 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -208.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.884624 (E_RNA) where: Base-Base interactions energy: -137.608 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.006 local terms energy: -71.270249 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -202.624217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.624217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.831972 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -47.884 Base-Backbone interact. energy: 0.086 local terms energy: -54.674274 where: bonds (distance) C4'-P energy: -8.977 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -245.621542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.621542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.968193 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -69.658 Base-Backbone interact. energy: -0.011 local terms energy: -84.468353 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -246.033877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.033877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.216202 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -62.592 Base-Backbone interact. energy: -0.008 local terms energy: -79.179349 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -244.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.493065 (E_RNA) where: Base-Base interactions energy: -171.120 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.394 local terms energy: -72.978695 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -233.923599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.923599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.560390 (E_RNA) where: Base-Base interactions energy: -166.183 where: short stacking energy: -65.276 Base-Backbone interact. energy: 0.821 local terms energy: -69.198417 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -233.130723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.130723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446280 (E_RNA) where: Base-Base interactions energy: -163.966 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.013 local terms energy: -69.467189 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -230.682613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.801113 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.055 local terms energy: -75.431442 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -226.076369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.076369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353475 (E_RNA) where: Base-Base interactions energy: -147.867 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.004 local terms energy: -78.483072 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -209.065593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.083824 (E_RNA) where: Base-Base interactions energy: -147.526 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.028 local terms energy: -61.530555 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -216.656800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.656800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878584 (E_RNA) where: Base-Base interactions energy: -153.823 where: short stacking energy: -65.413 Base-Backbone interact. energy: 1.276 local terms energy: -64.331216 where: bonds (distance) C4'-P energy: -9.664 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -216.754378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.825100 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -61.958 Base-Backbone interact. energy: -0.021 local terms energy: -61.073917 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -5.092 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -244.759412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.759412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.904640 (E_RNA) where: Base-Base interactions energy: -169.580 where: short stacking energy: -68.411 Base-Backbone interact. energy: -0.005 local terms energy: -75.319176 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -248.028095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.028095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.054894 (E_RNA) where: Base-Base interactions energy: -173.279 where: short stacking energy: -62.334 Base-Backbone interact. energy: -0.146 local terms energy: -74.629228 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -238.294395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.294395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.354525 (E_RNA) where: Base-Base interactions energy: -162.389 where: short stacking energy: -73.255 Base-Backbone interact. energy: -0.001 local terms energy: -75.963838 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -235.544680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.589075 (E_RNA) where: Base-Base interactions energy: -160.233 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.082 local terms energy: -75.273922 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -236.253149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.253149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.291208 (E_RNA) where: Base-Base interactions energy: -165.002 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.095 local terms energy: -71.194829 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -226.312224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.312224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.344824 (E_RNA) where: Base-Base interactions energy: -157.163 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.095 local terms energy: -69.086230 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -223.637507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.637507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.655925 (E_RNA) where: Base-Base interactions energy: -159.653 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.022 local terms energy: -63.980477 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -9.584 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -225.103435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.103435 (E_RNA) where: Base-Base interactions energy: -153.463 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.002 local terms energy: -71.638965 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -210.503191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.503191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.599963 (E_RNA) where: Base-Base interactions energy: -144.432 where: short stacking energy: -54.499 Base-Backbone interact. energy: -0.043 local terms energy: -66.125012 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -208.736043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.736043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.809870 (E_RNA) where: Base-Base interactions energy: -136.543 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.063 local terms energy: -72.204375 where: bonds (distance) C4'-P energy: -10.237 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -255.324520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.324520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.385846 (E_RNA) where: Base-Base interactions energy: -175.040 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.091 local terms energy: -80.253915 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -245.816942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.816942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.907604 (E_RNA) where: Base-Base interactions energy: -176.784 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.047 local terms energy: -69.077147 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -249.530353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.530353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.601402 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.020 local terms energy: -68.303636 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -226.392718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.392718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.795140 (E_RNA) where: Base-Base interactions energy: -159.949 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.168 local terms energy: -66.678395 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -225.926956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.926956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.010506 (E_RNA) where: Base-Base interactions energy: -164.219 where: short stacking energy: -64.370 Base-Backbone interact. energy: -0.137 local terms energy: -61.654327 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -223.690865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.690865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.001034 (E_RNA) where: Base-Base interactions energy: -150.910 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.033 local terms energy: -73.057900 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -222.446096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.446096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636185 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.002 local terms energy: -69.642322 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -213.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.659021 (E_RNA) where: Base-Base interactions energy: -144.723 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.336 local terms energy: -68.600330 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -222.522893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.522893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.615869 (E_RNA) where: Base-Base interactions energy: -148.075 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.816 local terms energy: -73.725131 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -208.614803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.614803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.935272 (E_RNA) where: Base-Base interactions energy: -140.218 where: short stacking energy: -54.820 Base-Backbone interact. energy: -0.488 local terms energy: -68.229388 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -249.529209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.529209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.530877 (E_RNA) where: Base-Base interactions energy: -172.777 where: short stacking energy: -66.802 Base-Backbone interact. energy: -0.122 local terms energy: -76.631528 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -18.424 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -248.694586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.694586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.709229 (E_RNA) where: Base-Base interactions energy: -174.003 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.131 local terms energy: -74.575542 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -234.238182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.238182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.245555 (E_RNA) where: Base-Base interactions energy: -159.033 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.198 local terms energy: -75.014303 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -236.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997906 (E_RNA) where: Base-Base interactions energy: -166.018 where: short stacking energy: -61.487 Base-Backbone interact. energy: -0.332 local terms energy: -70.647482 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -234.577833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.577833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833157 (E_RNA) where: Base-Base interactions energy: -159.153 where: short stacking energy: -57.979 Base-Backbone interact. energy: -0.530 local terms energy: -75.149724 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -14.572 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -219.749792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.749792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.970407 (E_RNA) where: Base-Base interactions energy: -158.675 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.382 local terms energy: -60.913619 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -225.910081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.910081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.129768 (E_RNA) where: Base-Base interactions energy: -153.262 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.096 local terms energy: -72.771677 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -218.643765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.643765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.940519 (E_RNA) where: Base-Base interactions energy: -153.838 where: short stacking energy: -59.800 Base-Backbone interact. energy: -0.004 local terms energy: -65.099095 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -20.430 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -214.053810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199691 (E_RNA) where: Base-Base interactions energy: -145.084 where: short stacking energy: -54.458 Base-Backbone interact. energy: -0.187 local terms energy: -68.928570 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -20.215 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -211.896214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.896214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.967548 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -60.952 Base-Backbone interact. energy: -0.149 local terms energy: -64.001180 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -252.251991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.251991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.263772 (E_RNA) where: Base-Base interactions energy: -174.420 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.135 local terms energy: -77.708956 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -241.349815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.349815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.438763 (E_RNA) where: Base-Base interactions energy: -167.367 where: short stacking energy: -58.033 Base-Backbone interact. energy: 0.031 local terms energy: -74.102819 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -244.034893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.034893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.068606 (E_RNA) where: Base-Base interactions energy: -171.116 where: short stacking energy: -68.701 Base-Backbone interact. energy: -0.001 local terms energy: -72.950976 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -5.190 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -231.344988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.345240 (E_RNA) where: Base-Base interactions energy: -160.306 where: short stacking energy: -66.289 Base-Backbone interact. energy: 2.270 local terms energy: -73.308930 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -21.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -237.374040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.374040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.658193 (E_RNA) where: Base-Base interactions energy: -166.069 where: short stacking energy: -64.432 Base-Backbone interact. energy: -0.037 local terms energy: -71.552697 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -229.168080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.168080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.393596 (E_RNA) where: Base-Base interactions energy: -168.415 where: short stacking energy: -67.318 Base-Backbone interact. energy: 0.221 local terms energy: -61.199536 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -20.551 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -231.147439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.147439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.179401 (E_RNA) where: Base-Base interactions energy: -155.601 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.141 local terms energy: -75.437568 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -210.813672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419506 (E_RNA) where: Base-Base interactions energy: -142.222 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.042 local terms energy: -69.155580 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -15.755 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -219.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.229275 (E_RNA) where: Base-Base interactions energy: -155.308 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.168 local terms energy: -64.752904 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -216.197432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.197432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.750888 (E_RNA) where: Base-Base interactions energy: -144.373 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.057 local terms energy: -72.321270 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.176 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -250.234264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.234264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.272339 (E_RNA) where: Base-Base interactions energy: -178.164 where: short stacking energy: -68.208 Base-Backbone interact. energy: -0.009 local terms energy: -72.099447 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -243.735152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.735152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872044 (E_RNA) where: Base-Base interactions energy: -160.316 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.052 local terms energy: -83.503656 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -241.899770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081039 (E_RNA) where: Base-Base interactions energy: -169.923 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.020 local terms energy: -72.137962 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -233.555412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.685284 (E_RNA) where: Base-Base interactions energy: -158.710 where: short stacking energy: -58.191 Base-Backbone interact. energy: -0.149 local terms energy: -74.825482 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -226.202248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.202248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.401272 (E_RNA) where: Base-Base interactions energy: -157.995 where: short stacking energy: -56.231 Base-Backbone interact. energy: -0.015 local terms energy: -68.391852 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -226.036722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.036722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.152471 (E_RNA) where: Base-Base interactions energy: -155.741 where: short stacking energy: -57.775 Base-Backbone interact. energy: -0.057 local terms energy: -70.354803 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -222.998373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.998373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.582604 (E_RNA) where: Base-Base interactions energy: -157.232 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.085 local terms energy: -66.264902 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -223.743319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.982273 (E_RNA) where: Base-Base interactions energy: -156.418 where: short stacking energy: -56.244 Base-Backbone interact. energy: -0.065 local terms energy: -67.499596 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -217.346938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.539421 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.066 local terms energy: -65.241333 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -16.084 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -217.643497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.643497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.682218 (E_RNA) where: Base-Base interactions energy: -149.956 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.526 local terms energy: -67.200519 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -18.612 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -244.707864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.707864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.796475 (E_RNA) where: Base-Base interactions energy: -168.116 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.096 local terms energy: -76.584715 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -245.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.150719 (E_RNA) where: Base-Base interactions energy: -159.968 where: short stacking energy: -67.791 Base-Backbone interact. energy: -0.004 local terms energy: -86.178264 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -235.687301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.687301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.034600 (E_RNA) where: Base-Base interactions energy: -168.088 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.188 local terms energy: -67.758485 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -233.543808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.543808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.796360 (E_RNA) where: Base-Base interactions energy: -161.802 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.017 local terms energy: -71.977213 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -231.118410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.118410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.204717 (E_RNA) where: Base-Base interactions energy: -168.732 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.073 local terms energy: -62.399485 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -230.370414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.370414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.647928 (E_RNA) where: Base-Base interactions energy: -165.382 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.125 local terms energy: -65.141177 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -5.140 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -222.173911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.604561 (E_RNA) where: Base-Base interactions energy: -154.862 where: short stacking energy: -63.890 Base-Backbone interact. energy: -0.002 local terms energy: -67.740892 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -7.887 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -216.356601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.356601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.652366 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.598 local terms energy: -65.548241 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -20.391 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -212.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.767734 (E_RNA) where: Base-Base interactions energy: -150.862 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.203 local terms energy: -61.703380 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -217.859009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.472796 (E_RNA) where: Base-Base interactions energy: -147.638 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.239 local terms energy: -70.595837 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -245.351422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.351422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.751925 (E_RNA) where: Base-Base interactions energy: -172.674 where: short stacking energy: -71.078 Base-Backbone interact. energy: -0.091 local terms energy: -72.986749 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -241.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824449 (E_RNA) where: Base-Base interactions energy: -170.496 where: short stacking energy: -64.736 Base-Backbone interact. energy: -0.113 local terms energy: -71.215116 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -243.689115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.732742 (E_RNA) where: Base-Base interactions energy: -172.512 where: short stacking energy: -68.325 Base-Backbone interact. energy: -0.001 local terms energy: -71.219142 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -244.032088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.032088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.032088 (E_RNA) where: Base-Base interactions energy: -169.553 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.122 local terms energy: -74.356718 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -237.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.060545 (E_RNA) where: Base-Base interactions energy: -163.315 where: short stacking energy: -63.330 Base-Backbone interact. energy: -0.106 local terms energy: -74.640146 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -227.482610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.482610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.603071 (E_RNA) where: Base-Base interactions energy: -156.442 where: short stacking energy: -61.316 Base-Backbone interact. energy: -0.118 local terms energy: -71.043539 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -19.106 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -221.801386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.808774 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.305 local terms energy: -72.922948 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -223.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625152 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.040 local terms energy: -61.217597 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -10.889 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -201.481440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.481440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.600524 (E_RNA) where: Base-Base interactions energy: -145.929 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.079 local terms energy: -55.592801 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -196.391418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.391418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.687348 (E_RNA) where: Base-Base interactions energy: -145.909 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.223 local terms energy: -50.555678 where: bonds (distance) C4'-P energy: -9.805 bonds (distance) P-C4' energy: -9.727 flat angles C4'-P-C4' energy: -10.355 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -242.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838644 (E_RNA) where: Base-Base interactions energy: -166.204 where: short stacking energy: -61.947 Base-Backbone interact. energy: 0.081 local terms energy: -76.715217 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -238.748750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.748750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.845806 (E_RNA) where: Base-Base interactions energy: -167.643 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.012 local terms energy: -71.190413 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -241.835364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.835364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.970776 (E_RNA) where: Base-Base interactions energy: -162.254 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.181 local terms energy: -79.535861 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -234.697235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.697235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313733 (E_RNA) where: Base-Base interactions energy: -166.829 where: short stacking energy: -66.622 Base-Backbone interact. energy: 0.848 local terms energy: -69.331853 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -230.636533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.636533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.930465 (E_RNA) where: Base-Base interactions energy: -165.916 where: short stacking energy: -61.456 Base-Backbone interact. energy: -0.169 local terms energy: -64.845614 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -236.989201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.989201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.198994 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.094 local terms energy: -73.314489 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -228.562315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694899 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.088 local terms energy: -70.697698 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -217.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.684479 (E_RNA) where: Base-Base interactions energy: -154.961 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.011 local terms energy: -62.711558 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -208.937321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.937321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.383700 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -59.851 Base-Backbone interact. energy: -1.560 local terms energy: -59.183196 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -8.141 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -2.963 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -211.806402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.806402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.989201 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.003 local terms energy: -62.154837 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -247.615982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.615982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.663268 (E_RNA) where: Base-Base interactions energy: -177.815 where: short stacking energy: -68.652 Base-Backbone interact. energy: -0.117 local terms energy: -69.731166 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -248.629849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.629849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.629849 (E_RNA) where: Base-Base interactions energy: -174.815 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.002 local terms energy: -73.812380 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -235.866983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.866983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.235918 (E_RNA) where: Base-Base interactions energy: -166.908 where: short stacking energy: -61.462 Base-Backbone interact. energy: -0.193 local terms energy: -69.135202 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -17.151 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -237.935559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.935559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.223744 (E_RNA) where: Base-Base interactions energy: -158.204 where: short stacking energy: -58.931 Base-Backbone interact. energy: -0.084 local terms energy: -79.935550 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -233.886204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.886204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.977286 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -66.766 Base-Backbone interact. energy: 1.715 local terms energy: -75.137366 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -231.770598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.770598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.814303 (E_RNA) where: Base-Base interactions energy: -169.835 where: short stacking energy: -66.189 Base-Backbone interact. energy: 0.563 local terms energy: -62.542068 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -231.053398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.053398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.262869 (E_RNA) where: Base-Base interactions energy: -155.437 where: short stacking energy: -70.494 Base-Backbone interact. energy: -0.010 local terms energy: -75.815283 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -225.038025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.038025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.046362 (E_RNA) where: Base-Base interactions energy: -153.825 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.985 local terms energy: -70.236304 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -8.598 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -216.563506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.563506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.791481 (E_RNA) where: Base-Base interactions energy: -146.350 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.011 local terms energy: -70.429863 where: bonds (distance) C4'-P energy: -7.524 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -208.612683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.612683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701888 (E_RNA) where: Base-Base interactions energy: -146.948 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.178 local terms energy: -61.575537 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -9.202 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -248.003436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.003436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.260976 (E_RNA) where: Base-Base interactions energy: -166.813 where: short stacking energy: -70.053 Base-Backbone interact. energy: -0.002 local terms energy: -81.446729 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -247.872746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.872746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.997350 (E_RNA) where: Base-Base interactions energy: -179.408 where: short stacking energy: -66.841 Base-Backbone interact. energy: -0.152 local terms energy: -68.437745 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -238.503743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.503743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.596585 (E_RNA) where: Base-Base interactions energy: -169.231 where: short stacking energy: -59.781 Base-Backbone interact. energy: -0.062 local terms energy: -70.303742 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -237.055620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.055620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.208406 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -69.937 Base-Backbone interact. energy: -0.009 local terms energy: -70.338100 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -234.322662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.322662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.322662 (E_RNA) where: Base-Base interactions energy: -163.753 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.225 local terms energy: -70.344034 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -229.677738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.731750 (E_RNA) where: Base-Base interactions energy: -157.670 where: short stacking energy: -62.816 Base-Backbone interact. energy: -0.076 local terms energy: -71.985294 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -213.835174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.835174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094073 (E_RNA) where: Base-Base interactions energy: -159.999 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.524 local terms energy: -53.571313 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -216.265220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.265220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.748530 (E_RNA) where: Base-Base interactions energy: -151.003 where: short stacking energy: -58.236 Base-Backbone interact. energy: 1.000 local terms energy: -66.745416 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -228.667856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.667856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.807606 (E_RNA) where: Base-Base interactions energy: -154.319 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.052 local terms energy: -74.436127 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -204.706037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.706037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023527 (E_RNA) where: Base-Base interactions energy: -144.731 where: short stacking energy: -54.579 Base-Backbone interact. energy: 0.580 local terms energy: -60.873203 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -16.896 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -248.106774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.852865 (E_RNA) where: Base-Base interactions energy: -172.070 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.358 local terms energy: -76.425368 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -242.764942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.764942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.094834 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -67.027 Base-Backbone interact. energy: -0.097 local terms energy: -75.146581 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -22.820 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -235.699020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.699020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.119783 (E_RNA) where: Base-Base interactions energy: -165.130 where: short stacking energy: -52.584 Base-Backbone interact. energy: -0.129 local terms energy: -70.860164 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -236.762278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.762278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.951421 (E_RNA) where: Base-Base interactions energy: -170.429 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.001 local terms energy: -66.522090 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -230.963727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.963727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192057 (E_RNA) where: Base-Base interactions energy: -156.874 where: short stacking energy: -64.390 Base-Backbone interact. energy: -0.013 local terms energy: -74.305432 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -218.445162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.445162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.506496 (E_RNA) where: Base-Base interactions energy: -147.911 where: short stacking energy: -59.314 Base-Backbone interact. energy: -0.052 local terms energy: -70.543843 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -224.329058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.329058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562816 (E_RNA) where: Base-Base interactions energy: -154.533 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.132 local terms energy: -69.898140 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -218.069802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.069802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.182776 (E_RNA) where: Base-Base interactions energy: -149.638 where: short stacking energy: -62.860 Base-Backbone interact. energy: -0.009 local terms energy: -68.535668 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -215.504174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.504174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.837654 (E_RNA) where: Base-Base interactions energy: -148.621 where: short stacking energy: -60.406 Base-Backbone interact. energy: 0.013 local terms energy: -67.228911 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -208.434514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.434514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522284 (E_RNA) where: Base-Base interactions energy: -147.074 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.427 local terms energy: -61.021539 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -7.730 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -252.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.019345 (E_RNA) where: Base-Base interactions energy: -177.383 where: short stacking energy: -66.667 Base-Backbone interact. energy: -0.020 local terms energy: -75.616007 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -236.920371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.920371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.997546 (E_RNA) where: Base-Base interactions energy: -159.687 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.068 local terms energy: -77.242354 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -238.719593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.719593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.847105 (E_RNA) where: Base-Base interactions energy: -160.930 where: short stacking energy: -68.789 Base-Backbone interact. energy: -0.100 local terms energy: -77.816148 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -231.587288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.587288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.650471 (E_RNA) where: Base-Base interactions energy: -156.324 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.029 local terms energy: -75.298034 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -236.441087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.441087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.605675 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.052 local terms energy: -77.973182 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -222.132291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.132291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.186470 (E_RNA) where: Base-Base interactions energy: -156.387 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.577 local terms energy: -65.222519 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -1.023 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -220.975794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.975794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.877528 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.927 local terms energy: -71.780203 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -216.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525214 (E_RNA) where: Base-Base interactions energy: -146.858 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.047 local terms energy: -69.620690 where: bonds (distance) C4'-P energy: -10.533 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -208.904980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.921729 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.021 local terms energy: -67.758352 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -215.232473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.232473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.255966 (E_RNA) where: Base-Base interactions energy: -149.566 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.026 local terms energy: -65.664168 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -249.662699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.662699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.962736 (E_RNA) where: Base-Base interactions energy: -169.816 where: short stacking energy: -63.284 Base-Backbone interact. energy: -0.695 local terms energy: -79.451744 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -236.540904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.540904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847636 (E_RNA) where: Base-Base interactions energy: -162.587 where: short stacking energy: -65.504 Base-Backbone interact. energy: -0.618 local terms energy: -73.642571 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -241.789961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.955792 (E_RNA) where: Base-Base interactions energy: -167.611 where: short stacking energy: -70.517 Base-Backbone interact. energy: -0.080 local terms energy: -74.264283 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -235.024486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.448125 (E_RNA) where: Base-Base interactions energy: -160.128 where: short stacking energy: -63.556 Base-Backbone interact. energy: -1.221 local terms energy: -74.098517 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -227.208759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.208759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.431158 (E_RNA) where: Base-Base interactions energy: -153.347 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.075 local terms energy: -74.008618 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -222.591879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.591879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644684 (E_RNA) where: Base-Base interactions energy: -148.496 where: short stacking energy: -58.171 Base-Backbone interact. energy: -0.046 local terms energy: -74.103234 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -222.085404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.246340 (E_RNA) where: Base-Base interactions energy: -158.277 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.101 local terms energy: -63.868422 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -216.470917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.576235 (E_RNA) where: Base-Base interactions energy: -145.855 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.125 local terms energy: -70.596471 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -211.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.396338 (E_RNA) where: Base-Base interactions energy: -143.383 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.159 local terms energy: -68.854520 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -209.901797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.901797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.214096 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -53.632 Base-Backbone interact. energy: -0.106 local terms energy: -67.971763 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -10.609 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -246.276709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.276709 (E_RNA) where: Base-Base interactions energy: -167.014 where: short stacking energy: -69.846 Base-Backbone interact. energy: -0.080 local terms energy: -79.182520 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -238.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.749952 (E_RNA) where: Base-Base interactions energy: -156.928 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.072 local terms energy: -81.749642 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -232.804502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.804502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.899230 (E_RNA) where: Base-Base interactions energy: -157.852 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.002 local terms energy: -75.044994 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -232.024098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.024098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198727 (E_RNA) where: Base-Base interactions energy: -159.478 where: short stacking energy: -67.687 Base-Backbone interact. energy: -0.001 local terms energy: -72.719735 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -225.748799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.748799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.947813 (E_RNA) where: Base-Base interactions energy: -156.838 where: short stacking energy: -65.624 Base-Backbone interact. energy: -0.014 local terms energy: -69.096267 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -222.377653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536306 (E_RNA) where: Base-Base interactions energy: -155.590 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.124 local terms energy: -66.821877 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -18.932 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -220.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.986886 (E_RNA) where: Base-Base interactions energy: -151.367 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.010 local terms energy: -69.609539 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -216.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.062294 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.011 local terms energy: -64.932258 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -16.194 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -210.807124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.807124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.963483 (E_RNA) where: Base-Base interactions energy: -149.758 where: short stacking energy: -58.672 Base-Backbone interact. energy: -0.051 local terms energy: -61.154070 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -9.004 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -16.249 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.516336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.516336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127061 (E_RNA) where: Base-Base interactions energy: -145.464 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.016 local terms energy: -59.647519 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -6.509 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -248.945032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.005684 (E_RNA) where: Base-Base interactions energy: -167.862 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.131 local terms energy: -81.013364 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -243.768690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.768690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.895631 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.889 local terms energy: -73.449767 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -239.542959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.542959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.565351 (E_RNA) where: Base-Base interactions energy: -160.070 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.096 local terms energy: -79.399184 where: bonds (distance) C4'-P energy: -10.553 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -233.114538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.114538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.288874 (E_RNA) where: Base-Base interactions energy: -161.434 where: short stacking energy: -64.364 Base-Backbone interact. energy: -0.006 local terms energy: -71.848975 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -223.705369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.705369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.721781 (E_RNA) where: Base-Base interactions energy: -157.200 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.080 local terms energy: -66.441848 where: bonds (distance) C4'-P energy: -7.293 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -16.844 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -223.924141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.924141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.977527 (E_RNA) where: Base-Base interactions energy: -153.600 where: short stacking energy: -61.199 Base-Backbone interact. energy: -0.122 local terms energy: -70.255320 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -220.079770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.079770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.145914 (E_RNA) where: Base-Base interactions energy: -148.947 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.051 local terms energy: -71.147492 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -213.281784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.281784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409220 (E_RNA) where: Base-Base interactions energy: -149.014 where: short stacking energy: -52.521 Base-Backbone interact. energy: -1.026 local terms energy: -63.369631 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -214.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.624052 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.004 local terms energy: -64.607054 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -215.368925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.368925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.368925 (E_RNA) where: Base-Base interactions energy: -145.954 where: short stacking energy: -56.593 Base-Backbone interact. energy: -0.047 local terms energy: -69.368030 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -250.159814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.159814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.319329 (E_RNA) where: Base-Base interactions energy: -168.967 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.107 local terms energy: -81.246039 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.155 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -243.969229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.969229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.169000 (E_RNA) where: Base-Base interactions energy: -170.331 where: short stacking energy: -65.399 Base-Backbone interact. energy: -0.020 local terms energy: -73.817628 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -240.428724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.428724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.514438 (E_RNA) where: Base-Base interactions energy: -168.310 where: short stacking energy: -65.588 Base-Backbone interact. energy: -0.017 local terms energy: -72.188129 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -234.829385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.829385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876033 (E_RNA) where: Base-Base interactions energy: -158.860 where: short stacking energy: -60.128 Base-Backbone interact. energy: -0.149 local terms energy: -75.866823 where: bonds (distance) C4'-P energy: -12.880 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -228.019248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.019248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141497 (E_RNA) where: Base-Base interactions energy: -154.115 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.030 local terms energy: -73.996242 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -226.555694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.555694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.965804 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -62.088 Base-Backbone interact. energy: -0.088 local terms energy: -79.059214 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -19.088 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -214.805852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.805852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.915495 (E_RNA) where: Base-Base interactions energy: -145.271 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.021 local terms energy: -69.622963 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -221.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.044369 (E_RNA) where: Base-Base interactions energy: -150.275 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.574 local terms energy: -71.195402 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -219.939558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.939558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.087810 (E_RNA) where: Base-Base interactions energy: -150.492 where: short stacking energy: -63.886 Base-Backbone interact. energy: -0.661 local terms energy: -68.935081 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -212.484883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.628812 (E_RNA) where: Base-Base interactions energy: -138.113 where: short stacking energy: -52.001 Base-Backbone interact. energy: -0.199 local terms energy: -74.316734 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -20.423 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -248.936227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.936227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.953315 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.002 local terms energy: -85.799622 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -246.484136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.484136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.745135 (E_RNA) where: Base-Base interactions energy: -160.420 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.007 local terms energy: -86.317991 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -233.778020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.778020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.166616 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -60.894 Base-Backbone interact. energy: -0.038 local terms energy: -74.396057 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -228.794812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.794812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.847699 (E_RNA) where: Base-Base interactions energy: -170.071 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.199 local terms energy: -58.578067 where: bonds (distance) C4'-P energy: -3.890 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -236.697112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.697112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.697112 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.011 local terms energy: -61.974491 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -214.509729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.598295 (E_RNA) where: Base-Base interactions energy: -147.265 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.014 local terms energy: -67.318680 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -221.179853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.179853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482892 (E_RNA) where: Base-Base interactions energy: -156.271 where: short stacking energy: -63.866 Base-Backbone interact. energy: -0.004 local terms energy: -65.207732 where: bonds (distance) C4'-P energy: -7.479 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -221.000910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.000910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.195992 (E_RNA) where: Base-Base interactions energy: -151.304 where: short stacking energy: -55.187 Base-Backbone interact. energy: 0.376 local terms energy: -70.267174 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -220.506603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.506603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.515126 (E_RNA) where: Base-Base interactions energy: -155.413 where: short stacking energy: -57.041 Base-Backbone interact. energy: -0.060 local terms energy: -65.042654 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -220.447985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.447985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.497688 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.119 local terms energy: -76.461314 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -20.211 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -251.334236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.334236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.340003 (E_RNA) where: Base-Base interactions energy: -175.342 where: short stacking energy: -64.999 Base-Backbone interact. energy: -0.089 local terms energy: -75.909051 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -245.616182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.616182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.658108 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.046 local terms energy: -69.824552 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -239.335927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.335927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.602633 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -60.670 Base-Backbone interact. energy: -0.098 local terms energy: -75.662671 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -238.831186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.831186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.884041 (E_RNA) where: Base-Base interactions energy: -172.451 where: short stacking energy: -69.476 Base-Backbone interact. energy: 2.880 local terms energy: -69.313135 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -216.761230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.880064 (E_RNA) where: Base-Base interactions energy: -160.747 where: short stacking energy: -59.556 Base-Backbone interact. energy: -0.095 local terms energy: -56.038041 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -227.948700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.948700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.123492 (E_RNA) where: Base-Base interactions energy: -155.583 where: short stacking energy: -60.426 Base-Backbone interact. energy: -0.673 local terms energy: -71.867490 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -227.975582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.975582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058565 (E_RNA) where: Base-Base interactions energy: -161.663 where: short stacking energy: -62.642 Base-Backbone interact. energy: -0.185 local terms energy: -66.210448 where: bonds (distance) C4'-P energy: -8.674 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -224.429093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.429093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.591571 (E_RNA) where: Base-Base interactions energy: -153.919 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.091 local terms energy: -70.581530 where: bonds (distance) C4'-P energy: -9.441 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -21.388 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -217.463119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.483579 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -55.174 Base-Backbone interact. energy: -0.511 local terms energy: -65.994520 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -210.832671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.832671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.900829 (E_RNA) where: Base-Base interactions energy: -148.879 where: short stacking energy: -66.272 Base-Backbone interact. energy: -0.512 local terms energy: -61.510498 where: bonds (distance) C4'-P energy: -8.182 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -252.994281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.994281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269630 (E_RNA) where: Base-Base interactions energy: -176.633 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.218 local terms energy: -76.418806 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -248.908485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.908485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.012320 (E_RNA) where: Base-Base interactions energy: -171.473 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.152 local terms energy: -77.387834 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -241.553807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.553807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.021524 (E_RNA) where: Base-Base interactions energy: -167.844 where: short stacking energy: -66.744 Base-Backbone interact. energy: 0.033 local terms energy: -74.210798 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -235.894281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.894281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.588151 (E_RNA) where: Base-Base interactions energy: -164.721 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.058 local terms energy: -71.809804 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -223.175805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.338690 (E_RNA) where: Base-Base interactions energy: -156.229 where: short stacking energy: -55.901 Base-Backbone interact. energy: -0.257 local terms energy: -66.852309 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -230.713005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.013804 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.009 local terms energy: -78.114926 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -226.917016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.917016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.179075 (E_RNA) where: Base-Base interactions energy: -151.621 where: short stacking energy: -62.616 Base-Backbone interact. energy: -0.187 local terms energy: -75.371149 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -224.864394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.971573 (E_RNA) where: Base-Base interactions energy: -153.376 where: short stacking energy: -60.915 Base-Backbone interact. energy: -0.090 local terms energy: -71.505858 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -215.014051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.014051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139010 (E_RNA) where: Base-Base interactions energy: -154.288 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.151 local terms energy: -60.700145 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -5.982 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -210.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.007382 (E_RNA) where: Base-Base interactions energy: -149.495 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.167 local terms energy: -61.345050 where: bonds (distance) C4'-P energy: -6.286 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -244.005815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.005815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.162121 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -68.190 Base-Backbone interact. energy: -0.015 local terms energy: -74.149307 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -22.720 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -240.855158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.855158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.966018 (E_RNA) where: Base-Base interactions energy: -165.013 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.091 local terms energy: -75.862317 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -244.081143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.081143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.082173 (E_RNA) where: Base-Base interactions energy: -178.539 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.113 local terms energy: -65.429515 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -19.445 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -239.217061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.217061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.376039 (E_RNA) where: Base-Base interactions energy: -171.709 where: short stacking energy: -64.927 Base-Backbone interact. energy: -0.506 local terms energy: -67.160769 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -233.335270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.541664 (E_RNA) where: Base-Base interactions energy: -170.087 where: short stacking energy: -71.965 Base-Backbone interact. energy: -0.059 local terms energy: -63.395754 where: bonds (distance) C4'-P energy: -5.284 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -211.492341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.492341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.711885 (E_RNA) where: Base-Base interactions energy: -141.257 where: short stacking energy: -53.606 Base-Backbone interact. energy: -0.062 local terms energy: -71.392916 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -218.233480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.233480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.419045 (E_RNA) where: Base-Base interactions energy: -155.613 where: short stacking energy: -62.572 Base-Backbone interact. energy: -0.071 local terms energy: -62.735013 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -1.043 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -220.170194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.170194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.350766 (E_RNA) where: Base-Base interactions energy: -149.676 where: short stacking energy: -68.520 Base-Backbone interact. energy: -0.019 local terms energy: -70.656464 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -9.942 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -211.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.289808 (E_RNA) where: Base-Base interactions energy: -152.653 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.116 local terms energy: -58.520693 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -10.964 flat angles C4'-P-C4' energy: -10.782 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -213.432795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.432795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765428 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.059 local terms energy: -71.778199 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -248.914402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.914402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.972523 (E_RNA) where: Base-Base interactions energy: -167.933 where: short stacking energy: -69.407 Base-Backbone interact. energy: -0.031 local terms energy: -81.009114 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -250.137504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.137504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.254347 (E_RNA) where: Base-Base interactions energy: -179.763 where: short stacking energy: -65.985 Base-Backbone interact. energy: -0.009 local terms energy: -70.482095 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -240.759382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.759382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.762118 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.125 local terms energy: -78.952251 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -240.356602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.356602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.477254 (E_RNA) where: Base-Base interactions energy: -177.377 where: short stacking energy: -65.424 Base-Backbone interact. energy: -0.052 local terms energy: -63.048896 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -230.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.502470 (E_RNA) where: Base-Base interactions energy: -159.114 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.151 local terms energy: -71.237650 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -236.420364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.420364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545647 (E_RNA) where: Base-Base interactions energy: -159.212 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.152 local terms energy: -77.181726 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -221.016597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.596458 (E_RNA) where: Base-Base interactions energy: -148.613 where: short stacking energy: -57.136 Base-Backbone interact. energy: -0.100 local terms energy: -72.883580 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -213.730457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.848947 (E_RNA) where: Base-Base interactions energy: -149.202 where: short stacking energy: -61.615 Base-Backbone interact. energy: -0.007 local terms energy: -64.640815 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -221.879078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.879078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.983919 (E_RNA) where: Base-Base interactions energy: -150.061 where: short stacking energy: -63.604 Base-Backbone interact. energy: 0.289 local terms energy: -72.211639 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -210.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.582079 (E_RNA) where: Base-Base interactions energy: -146.284 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.042 local terms energy: -64.255306 where: bonds (distance) C4'-P energy: -8.238 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -255.423628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.423628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603294 (E_RNA) where: Base-Base interactions energy: -183.491 where: short stacking energy: -72.077 Base-Backbone interact. energy: -0.131 local terms energy: -71.981285 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.583 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -239.853513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.853513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.891536 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.011 local terms energy: -74.839308 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -236.764834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.764834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.781772 (E_RNA) where: Base-Base interactions energy: -164.644 where: short stacking energy: -67.840 Base-Backbone interact. energy: -0.002 local terms energy: -72.135792 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -236.134990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.134990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.336220 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -68.084 Base-Backbone interact. energy: -0.018 local terms energy: -75.714605 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -235.723868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.723868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.013924 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.027 local terms energy: -75.751742 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -17.573 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -235.886561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.886561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.996128 (E_RNA) where: Base-Base interactions energy: -168.214 where: short stacking energy: -69.510 Base-Backbone interact. energy: -0.054 local terms energy: -67.727732 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -226.427374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.427374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.500112 (E_RNA) where: Base-Base interactions energy: -154.144 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.002 local terms energy: -72.354676 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -226.704448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870787 (E_RNA) where: Base-Base interactions energy: -155.369 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.022 local terms energy: -71.479903 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -215.872102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.019576 (E_RNA) where: Base-Base interactions energy: -147.215 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.388 local terms energy: -68.416118 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -210.727293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.727293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855397 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -55.039 Base-Backbone interact. energy: -0.386 local terms energy: -60.538534 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -9.045 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -250.516624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.516624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.571476 (E_RNA) where: Base-Base interactions energy: -175.427 where: short stacking energy: -63.652 Base-Backbone interact. energy: -0.103 local terms energy: -75.042135 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -241.789080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.789080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.064221 (E_RNA) where: Base-Base interactions energy: -169.910 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.001 local terms energy: -72.153436 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -17.632 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -238.073974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.073974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.328697 (E_RNA) where: Base-Base interactions energy: -168.041 where: short stacking energy: -64.551 Base-Backbone interact. energy: -0.000 local terms energy: -70.287255 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -231.598086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.598086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.057519 (E_RNA) where: Base-Base interactions energy: -160.000 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.002 local terms energy: -72.055824 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -234.770944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.770944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235014 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -67.326 Base-Backbone interact. energy: -0.721 local terms energy: -79.382137 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -227.406866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.406866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.414763 (E_RNA) where: Base-Base interactions energy: -150.483 where: short stacking energy: -57.229 Base-Backbone interact. energy: -0.472 local terms energy: -76.460335 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -18.239 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -215.677475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.677475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.752876 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.261 local terms energy: -67.706481 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -214.902437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.902437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.029979 (E_RNA) where: Base-Base interactions energy: -151.540 where: short stacking energy: -52.476 Base-Backbone interact. energy: -0.028 local terms energy: -63.462184 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -216.031296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.031296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.301567 (E_RNA) where: Base-Base interactions energy: -155.194 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.109 local terms energy: -60.998253 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -7.175 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -196.393045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.393045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.735326 (E_RNA) where: Base-Base interactions energy: -134.082 where: short stacking energy: -54.079 Base-Backbone interact. energy: -1.026 local terms energy: -61.627627 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -252.111336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.158186 (E_RNA) where: Base-Base interactions energy: -170.594 where: short stacking energy: -68.569 Base-Backbone interact. energy: -0.093 local terms energy: -81.471186 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -19.477 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -241.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.769570 (E_RNA) where: Base-Base interactions energy: -177.459 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.230 local terms energy: -64.080863 where: bonds (distance) C4'-P energy: -5.983 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -238.020793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.020793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.268793 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -67.318 Base-Backbone interact. energy: -0.026 local terms energy: -79.161336 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -237.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.047384 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.584 local terms energy: -78.677612 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -237.536952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.536952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.719696 (E_RNA) where: Base-Base interactions energy: -164.774 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.061 local terms energy: -72.884433 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -230.382401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.382401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.675964 (E_RNA) where: Base-Base interactions energy: -155.840 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.064 local terms energy: -74.772248 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -215.724932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.724932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.080633 (E_RNA) where: Base-Base interactions energy: -139.950 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.094 local terms energy: -76.037015 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -234.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.495872 (E_RNA) where: Base-Base interactions energy: -171.985 where: short stacking energy: -67.673 Base-Backbone interact. energy: 0.697 local terms energy: -63.207803 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -9.234 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -215.195700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.195700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521002 (E_RNA) where: Base-Base interactions energy: -147.710 where: short stacking energy: -59.264 Base-Backbone interact. energy: -0.011 local terms energy: -67.800052 where: bonds (distance) C4'-P energy: -8.953 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -186.188844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.188844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.482247 (E_RNA) where: Base-Base interactions energy: -129.488 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.113 local terms energy: -56.881289 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -8.889 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -246.159832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.159832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.190221 (E_RNA) where: Base-Base interactions energy: -166.632 where: short stacking energy: -64.159 Base-Backbone interact. energy: -0.082 local terms energy: -79.475640 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -23.150 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -244.052467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.052467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.110448 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.116 local terms energy: -79.029132 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -18.971 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -238.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.848177 (E_RNA) where: Base-Base interactions energy: -163.489 where: short stacking energy: -67.563 Base-Backbone interact. energy: -0.008 local terms energy: -75.350681 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -235.349601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.349601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.746766 (E_RNA) where: Base-Base interactions energy: -157.129 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.114 local terms energy: -78.504075 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -19.313 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -224.874338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.024888 (E_RNA) where: Base-Base interactions energy: -165.083 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.422 local terms energy: -59.519397 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -236.751291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.751291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.009057 (E_RNA) where: Base-Base interactions energy: -163.300 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.074 local terms energy: -73.635356 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -217.923039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.923039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.226614 (E_RNA) where: Base-Base interactions energy: -150.646 where: short stacking energy: -53.740 Base-Backbone interact. energy: -0.007 local terms energy: -67.572978 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -214.639507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.639507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.703206 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -63.936 Base-Backbone interact. energy: -0.084 local terms energy: -63.987006 where: bonds (distance) C4'-P energy: -8.869 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -215.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.315654 (E_RNA) where: Base-Base interactions energy: -151.293 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.001 local terms energy: -64.022076 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -194.332709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.332709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.665905 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.074 local terms energy: -52.325273 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -5.424 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -246.591286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.591286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.054232 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -67.927 Base-Backbone interact. energy: -0.034 local terms energy: -76.707426 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -20.917 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -243.566063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.566063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.609007 (E_RNA) where: Base-Base interactions energy: -163.592 where: short stacking energy: -69.638 Base-Backbone interact. energy: -1.832 local terms energy: -78.184277 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -237.007036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.007036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.191734 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.004 local terms energy: -81.275062 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -232.884456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.884456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.945225 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -66.169 Base-Backbone interact. energy: -0.074 local terms energy: -69.796973 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -225.617336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.617336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732717 (E_RNA) where: Base-Base interactions energy: -155.505 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.008 local terms energy: -70.220535 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -225.653064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.653064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.213555 (E_RNA) where: Base-Base interactions energy: -157.871 where: short stacking energy: -53.918 Base-Backbone interact. energy: -0.548 local terms energy: -67.794268 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -16.146 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -212.513375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.513375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.892560 (E_RNA) where: Base-Base interactions energy: -155.354 where: short stacking energy: -60.374 Base-Backbone interact. energy: -0.038 local terms energy: -57.500572 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -215.464931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.464931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.738835 (E_RNA) where: Base-Base interactions energy: -146.720 where: short stacking energy: -54.600 Base-Backbone interact. energy: -0.085 local terms energy: -68.933921 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -213.750236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.750236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.181200 (E_RNA) where: Base-Base interactions energy: -152.706 where: short stacking energy: -60.222 Base-Backbone interact. energy: 0.961 local terms energy: -62.436524 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -8.999 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -207.267995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.267995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.732866 (E_RNA) where: Base-Base interactions energy: -144.258 where: short stacking energy: -59.989 Base-Backbone interact. energy: -0.112 local terms energy: -64.362615 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -244.770197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.770197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.894664 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.026 local terms energy: -84.181335 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -22.178 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -246.408772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.408772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.449068 (E_RNA) where: Base-Base interactions energy: -168.078 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.053 local terms energy: -78.318188 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -232.794623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.794623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.899366 (E_RNA) where: Base-Base interactions energy: -157.302 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.110 local terms energy: -75.487113 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -236.704789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.704789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.974953 (E_RNA) where: Base-Base interactions energy: -155.677 where: short stacking energy: -64.180 Base-Backbone interact. energy: 0.841 local terms energy: -82.139221 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -231.947002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.969684 (E_RNA) where: Base-Base interactions energy: -158.357 where: short stacking energy: -64.627 Base-Backbone interact. energy: -0.137 local terms energy: -73.475887 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -223.162529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162529 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.001 local terms energy: -74.704122 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -216.544285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.544285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.582534 (E_RNA) where: Base-Base interactions energy: -148.430 where: short stacking energy: -55.220 Base-Backbone interact. energy: -0.117 local terms energy: -68.036249 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -14.557 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -215.007302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.187130 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -59.983 Base-Backbone interact. energy: -0.094 local terms energy: -63.828205 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -208.724246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.724246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.894940 (E_RNA) where: Base-Base interactions energy: -149.725 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.013 local terms energy: -59.156800 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -214.986729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.986729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.006538 (E_RNA) where: Base-Base interactions energy: -149.866 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.413 local terms energy: -65.726934 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -250.217606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.217606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.217606 (E_RNA) where: Base-Base interactions energy: -167.770 where: short stacking energy: -67.988 Base-Backbone interact. energy: -0.001 local terms energy: -82.446869 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -238.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.796355 (E_RNA) where: Base-Base interactions energy: -168.680 where: short stacking energy: -63.394 Base-Backbone interact. energy: -0.001 local terms energy: -70.115251 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -235.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.036937 (E_RNA) where: Base-Base interactions energy: -157.436 where: short stacking energy: -61.736 Base-Backbone interact. energy: -0.001 local terms energy: -78.599419 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -21.020 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -241.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.068127 (E_RNA) where: Base-Base interactions energy: -166.812 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.690 local terms energy: -74.565427 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -236.886806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.886806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.131815 (E_RNA) where: Base-Base interactions energy: -155.790 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.008 local terms energy: -81.334559 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -237.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.982500 (E_RNA) where: Base-Base interactions energy: -168.676 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.166 local terms energy: -69.139700 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -219.966062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.966062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.014820 (E_RNA) where: Base-Base interactions energy: -154.076 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.246 local terms energy: -65.692419 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -201.716123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.716123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.808514 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -61.169 Base-Backbone interact. energy: 0.249 local terms energy: -45.292687 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -7.615 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -214.573866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.573866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954478 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.138 local terms energy: -68.784326 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: -17.685 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -214.053630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.053630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.128197 (E_RNA) where: Base-Base interactions energy: -155.649 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.055 local terms energy: -58.423701 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -244.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.459155 (E_RNA) where: Base-Base interactions energy: -167.675 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.005 local terms energy: -76.779441 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -243.798223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.147059 (E_RNA) where: Base-Base interactions energy: -163.321 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.094 local terms energy: -80.731758 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -238.773328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.773328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.783167 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.146 local terms energy: -78.146455 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -229.200917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.200917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.417915 (E_RNA) where: Base-Base interactions energy: -164.443 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.106 local terms energy: -64.869640 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -8.553 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -243.103606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.103606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.139695 (E_RNA) where: Base-Base interactions energy: -172.889 where: short stacking energy: -66.144 Base-Backbone interact. energy: -0.145 local terms energy: -70.105381 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -17.889 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -232.598743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.598743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.672336 (E_RNA) where: Base-Base interactions energy: -170.399 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.024 local terms energy: -62.248890 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -219.112777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.112777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.229439 (E_RNA) where: Base-Base interactions energy: -145.436 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.746 local terms energy: -73.047106 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -225.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.816192 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -60.939 Base-Backbone interact. energy: -0.010 local terms energy: -64.468137 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -191.995488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.995488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.815841 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -47.832 Base-Backbone interact. energy: -1.334 local terms energy: -59.977190 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -213.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.408061 (E_RNA) where: Base-Base interactions energy: -150.211 where: short stacking energy: -56.921 Base-Backbone interact. energy: 0.488 local terms energy: -64.684435 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -4.128 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -255.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.266760 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.897 local terms energy: -79.671605 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -241.955835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.955835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.972934 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.214 local terms energy: -78.932509 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -234.764706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.764706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.790726 (E_RNA) where: Base-Base interactions energy: -160.198 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.052 local terms energy: -74.540729 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -238.071558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.071558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.230751 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -65.072 Base-Backbone interact. energy: -0.109 local terms energy: -70.937600 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -234.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.366940 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.079 local terms energy: -75.259299 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -232.248612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.248612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.700940 (E_RNA) where: Base-Base interactions energy: -164.553 where: short stacking energy: -59.724 Base-Backbone interact. energy: -0.117 local terms energy: -68.031025 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -221.849498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.849498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.089087 (E_RNA) where: Base-Base interactions energy: -148.850 where: short stacking energy: -57.504 Base-Backbone interact. energy: -0.036 local terms energy: -73.203378 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -224.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.451040 (E_RNA) where: Base-Base interactions energy: -154.556 where: short stacking energy: -60.032 Base-Backbone interact. energy: -0.029 local terms energy: -70.865876 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -223.552797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.552797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.672896 (E_RNA) where: Base-Base interactions energy: -151.838 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.711 local terms energy: -71.123970 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -195.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812995 (E_RNA) where: Base-Base interactions energy: -137.004 where: short stacking energy: -50.345 Base-Backbone interact. energy: -0.149 local terms energy: -58.659116 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -5.643 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -250.722682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.722682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.047379 (E_RNA) where: Base-Base interactions energy: -175.145 where: short stacking energy: -61.783 Base-Backbone interact. energy: -0.081 local terms energy: -75.821616 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -246.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.956351 (E_RNA) where: Base-Base interactions energy: -173.234 where: short stacking energy: -69.231 Base-Backbone interact. energy: 0.333 local terms energy: -74.054954 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -238.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.514279 (E_RNA) where: Base-Base interactions energy: -166.515 where: short stacking energy: -71.593 Base-Backbone interact. energy: -0.037 local terms energy: -71.962415 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -236.713885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.713885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.852856 (E_RNA) where: Base-Base interactions energy: -164.558 where: short stacking energy: -59.230 Base-Backbone interact. energy: -1.889 local terms energy: -70.405432 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -230.126228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.126228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.299745 (E_RNA) where: Base-Base interactions energy: -164.651 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.172 local terms energy: -65.476427 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -228.534513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.534513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.715869 (E_RNA) where: Base-Base interactions energy: -163.489 where: short stacking energy: -62.568 Base-Backbone interact. energy: 0.044 local terms energy: -65.270735 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -222.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.113859 (E_RNA) where: Base-Base interactions energy: -151.149 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.096 local terms energy: -70.869349 where: bonds (distance) C4'-P energy: -9.061 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -21.669 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -223.691608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.691608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.879961 (E_RNA) where: Base-Base interactions energy: -154.278 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.092 local terms energy: -69.510323 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -215.461459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.461459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.516369 (E_RNA) where: Base-Base interactions energy: -151.541 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.194 local terms energy: -63.781074 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -5.958 tors. eta vs tors. theta energy: -16.484 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -207.731460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.622101 (E_RNA) where: Base-Base interactions energy: -136.145 where: short stacking energy: -48.811 Base-Backbone interact. energy: -0.023 local terms energy: -72.454967 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -246.435288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.435288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521585 (E_RNA) where: Base-Base interactions energy: -169.086 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.005 local terms energy: -77.430123 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -243.442440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.686269 (E_RNA) where: Base-Base interactions energy: -164.953 where: short stacking energy: -64.329 Base-Backbone interact. energy: -0.091 local terms energy: -78.642047 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -244.537080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.600409 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -68.992 Base-Backbone interact. energy: -0.004 local terms energy: -68.112330 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -18.026 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -237.474546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.474546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.754186 (E_RNA) where: Base-Base interactions energy: -168.134 where: short stacking energy: -61.431 Base-Backbone interact. energy: 1.571 local terms energy: -71.191842 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -17.534 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -231.097341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.097341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.514599 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.093 local terms energy: -72.418209 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -226.170452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.170452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.245029 (E_RNA) where: Base-Base interactions energy: -153.374 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.134 local terms energy: -72.736997 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -227.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.844128 (E_RNA) where: Base-Base interactions energy: -156.836 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.110 local terms energy: -70.897452 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -224.070630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.569577 (E_RNA) where: Base-Base interactions energy: -156.247 where: short stacking energy: -69.359 Base-Backbone interact. energy: -0.621 local terms energy: -67.701312 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -218.677771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.677771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.225780 (E_RNA) where: Base-Base interactions energy: -152.096 where: short stacking energy: -58.195 Base-Backbone interact. energy: 0.107 local terms energy: -67.237228 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -202.896347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.896347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.010254 (E_RNA) where: Base-Base interactions energy: -143.294 where: short stacking energy: -56.525 Base-Backbone interact. energy: -0.065 local terms energy: -59.651119 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -242.034821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214547 (E_RNA) where: Base-Base interactions energy: -159.045 where: short stacking energy: -60.483 Base-Backbone interact. energy: -0.002 local terms energy: -83.168260 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -239.551925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.551925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.585367 (E_RNA) where: Base-Base interactions energy: -167.072 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.046 local terms energy: -72.466759 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -248.766751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.766751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.869966 (E_RNA) where: Base-Base interactions energy: -174.626 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.521 local terms energy: -73.722685 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -230.005583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.005583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.113061 (E_RNA) where: Base-Base interactions energy: -159.782 where: short stacking energy: -64.993 Base-Backbone interact. energy: -0.070 local terms energy: -70.261085 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -236.692935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.692935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.193475 (E_RNA) where: Base-Base interactions energy: -167.248 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.021 local terms energy: -69.924148 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -222.577033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.577033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.835503 (E_RNA) where: Base-Base interactions energy: -157.339 where: short stacking energy: -70.095 Base-Backbone interact. energy: -0.014 local terms energy: -65.482442 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -228.281560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.281560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.313467 (E_RNA) where: Base-Base interactions energy: -156.380 where: short stacking energy: -62.771 Base-Backbone interact. energy: -0.001 local terms energy: -71.932685 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -213.130245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.130245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.167635 (E_RNA) where: Base-Base interactions energy: -144.612 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.200 local terms energy: -68.356064 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -14.660 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -215.113953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.113953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.411070 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.176 local terms energy: -64.631009 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -15.773 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -212.875555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.136333 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -60.270 Base-Backbone interact. energy: -1.124 local terms energy: -64.523759 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -247.856109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.856109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.015752 (E_RNA) where: Base-Base interactions energy: -167.348 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.002 local terms energy: -80.665146 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -243.158900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.158900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.196400 (E_RNA) where: Base-Base interactions energy: -169.484 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.130 local terms energy: -73.582257 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -239.909412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.909412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.911580 (E_RNA) where: Base-Base interactions energy: -178.187 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.016 local terms energy: -61.708685 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -229.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.939144 (E_RNA) where: Base-Base interactions energy: -160.458 where: short stacking energy: -61.659 Base-Backbone interact. energy: -0.123 local terms energy: -69.358532 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -229.988459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.506981 (E_RNA) where: Base-Base interactions energy: -160.172 where: short stacking energy: -68.057 Base-Backbone interact. energy: -0.098 local terms energy: -70.237118 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -222.112346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.112346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.458391 (E_RNA) where: Base-Base interactions energy: -150.649 where: short stacking energy: -62.565 Base-Backbone interact. energy: -0.069 local terms energy: -71.740271 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -218.402969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.804715 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -63.770 Base-Backbone interact. energy: -0.009 local terms energy: -68.886436 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -216.675090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.177189 (E_RNA) where: Base-Base interactions energy: -155.400 where: short stacking energy: -62.004 Base-Backbone interact. energy: 0.850 local terms energy: -62.626685 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -8.373 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -219.204302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.204302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.871000 (E_RNA) where: Base-Base interactions energy: -149.091 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.018 local terms energy: -70.761986 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -208.458872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479360 (E_RNA) where: Base-Base interactions energy: -147.223 where: short stacking energy: -53.231 Base-Backbone interact. energy: -0.102 local terms energy: -61.154359 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -247.171142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.171142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349573 (E_RNA) where: Base-Base interactions energy: -175.020 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.038 local terms energy: -72.291698 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -250.032601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.032601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.131088 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -63.197 Base-Backbone interact. energy: -0.007 local terms energy: -68.697769 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -236.900434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.900434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.053840 (E_RNA) where: Base-Base interactions energy: -169.742 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.026 local terms energy: -67.286504 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -231.705161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.705161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.081026 (E_RNA) where: Base-Base interactions energy: -157.750 where: short stacking energy: -59.022 Base-Backbone interact. energy: -0.013 local terms energy: -74.317863 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -18.719 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -230.732265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.732265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.828413 (E_RNA) where: Base-Base interactions energy: -156.110 where: short stacking energy: -56.652 Base-Backbone interact. energy: -0.010 local terms energy: -74.707783 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -231.431623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.431623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.740156 (E_RNA) where: Base-Base interactions energy: -163.754 where: short stacking energy: -65.376 Base-Backbone interact. energy: -0.120 local terms energy: -67.866339 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.690 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -222.616251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.616251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153702 (E_RNA) where: Base-Base interactions energy: -151.110 where: short stacking energy: -63.215 Base-Backbone interact. energy: 0.440 local terms energy: -72.483475 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -223.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239157 (E_RNA) where: Base-Base interactions energy: -148.453 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.012 local terms energy: -74.774094 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -215.017652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.017652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.142333 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -60.732 Base-Backbone interact. energy: -1.574 local terms energy: -62.241826 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -217.907245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.022316 (E_RNA) where: Base-Base interactions energy: -149.435 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.002 local terms energy: -68.585699 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -247.521244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.521244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.522211 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.003 local terms energy: -78.468182 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -242.377088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.377088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.673718 (E_RNA) where: Base-Base interactions energy: -175.712 where: short stacking energy: -71.578 Base-Backbone interact. energy: -0.018 local terms energy: -66.943667 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -235.945188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.945188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.018223 (E_RNA) where: Base-Base interactions energy: -161.494 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.810 local terms energy: -73.714599 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -236.761841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.847418 (E_RNA) where: Base-Base interactions energy: -164.697 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.002 local terms energy: -72.148750 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -20.045 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -237.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.407383 (E_RNA) where: Base-Base interactions energy: -164.385 where: short stacking energy: -65.012 Base-Backbone interact. energy: -0.094 local terms energy: -72.927827 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -225.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.105518 (E_RNA) where: Base-Base interactions energy: -162.270 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.080 local terms energy: -63.755210 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -10.853 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -225.896961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.896961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.994003 (E_RNA) where: Base-Base interactions energy: -159.302 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.070 local terms energy: -66.622147 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -224.915126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.120808 (E_RNA) where: Base-Base interactions energy: -153.004 where: short stacking energy: -65.139 Base-Backbone interact. energy: -0.116 local terms energy: -72.000791 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -212.525266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.525266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.720074 (E_RNA) where: Base-Base interactions energy: -143.188 where: short stacking energy: -53.765 Base-Backbone interact. energy: -0.697 local terms energy: -68.835761 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -215.243501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.243501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.635062 (E_RNA) where: Base-Base interactions energy: -150.281 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.003 local terms energy: -65.350796 where: bonds (distance) C4'-P energy: -8.260 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -245.254652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.254652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.254652 (E_RNA) where: Base-Base interactions energy: -163.909 where: short stacking energy: -70.952 Base-Backbone interact. energy: -0.013 local terms energy: -81.331823 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -239.189585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.189585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.235890 (E_RNA) where: Base-Base interactions energy: -165.399 where: short stacking energy: -73.658 Base-Backbone interact. energy: -0.004 local terms energy: -73.833425 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -242.649280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.649280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.693034 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.141 local terms energy: -67.170251 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -243.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.802019 (E_RNA) where: Base-Base interactions energy: -168.699 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.004 local terms energy: -75.098308 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -230.521214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.521214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692529 (E_RNA) where: Base-Base interactions energy: -163.803 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.002 local terms energy: -66.887389 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -18.740 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -220.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.222214 (E_RNA) where: Base-Base interactions energy: -147.310 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.094 local terms energy: -72.818659 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -220.141023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.141023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.142281 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -64.852 Base-Backbone interact. energy: -0.108 local terms energy: -71.394148 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -222.269580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.269580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294731 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.093 local terms energy: -64.764963 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -18.722 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -211.318895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.318895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.742577 (E_RNA) where: Base-Base interactions energy: -155.686 where: short stacking energy: -61.416 Base-Backbone interact. energy: 1.747 local terms energy: -57.803627 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -213.876472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419580 (E_RNA) where: Base-Base interactions energy: -141.296 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.012 local terms energy: -73.111264 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -248.237850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429637 (E_RNA) where: Base-Base interactions energy: -169.561 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.151 local terms energy: -78.717066 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -242.687421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.687421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.860841 (E_RNA) where: Base-Base interactions energy: -171.588 where: short stacking energy: -74.381 Base-Backbone interact. energy: -0.001 local terms energy: -71.272397 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -245.792534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.792534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.935548 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -70.006 Base-Backbone interact. energy: -0.004 local terms energy: -76.627419 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -233.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.158002 (E_RNA) where: Base-Base interactions energy: -158.662 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.098 local terms energy: -74.397519 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -236.311234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.311234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.391756 (E_RNA) where: Base-Base interactions energy: -169.971 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.051 local terms energy: -66.369278 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -224.928938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.928938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322020 (E_RNA) where: Base-Base interactions energy: -150.177 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.151 local terms energy: -74.993886 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -220.377585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.839699 (E_RNA) where: Base-Base interactions energy: -150.046 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.084 local terms energy: -70.710028 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -226.879940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.879940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.191462 (E_RNA) where: Base-Base interactions energy: -167.706 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.117 local terms energy: -59.368667 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -6.044 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -210.305067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.305067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.535733 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.435 local terms energy: -61.955339 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -210.664684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.664684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.030822 (E_RNA) where: Base-Base interactions energy: -140.310 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.168 local terms energy: -70.552631 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -245.036745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.036745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.053688 (E_RNA) where: Base-Base interactions energy: -171.256 where: short stacking energy: -71.504 Base-Backbone interact. energy: -0.313 local terms energy: -73.485295 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -245.865751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.865751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883448 (E_RNA) where: Base-Base interactions energy: -168.679 where: short stacking energy: -75.385 Base-Backbone interact. energy: -0.713 local terms energy: -76.491276 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -233.733629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.989131 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.082 local terms energy: -73.977009 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -238.228809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.228809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.576205 (E_RNA) where: Base-Base interactions energy: -173.648 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.118 local terms energy: -64.809932 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -230.236731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.236731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.851233 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -62.215 Base-Backbone interact. energy: -0.004 local terms energy: -79.907565 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -232.151193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.151193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.497015 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.125 local terms energy: -75.531470 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -217.573561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.573561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.622769 (E_RNA) where: Base-Base interactions energy: -150.162 where: short stacking energy: -58.905 Base-Backbone interact. energy: -0.023 local terms energy: -67.437748 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -218.775661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.775661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.817454 (E_RNA) where: Base-Base interactions energy: -152.122 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.154 local terms energy: -66.541345 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -215.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.764201 (E_RNA) where: Base-Base interactions energy: -153.204 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.009 local terms energy: -62.550650 where: bonds (distance) C4'-P energy: -8.066 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -20.471 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -216.158858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.158858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.867395 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -56.601 Base-Backbone interact. energy: -0.107 local terms energy: -65.936458 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.709 (S_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: 330 Temperature: 0.900000 Total energy: -249.963057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.963057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.965307 (E_RNA) where: Base-Base interactions energy: -176.490 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.039 local terms energy: -73.436140 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -243.876707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.876707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.027600 (E_RNA) where: Base-Base interactions energy: -170.072 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.130 local terms energy: -73.825747 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -14.148 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -241.438676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.438676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.612293 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -70.371 Base-Backbone interact. energy: 0.771 local terms energy: -77.319840 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -236.897498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.897498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.907913 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -67.656 Base-Backbone interact. energy: -0.001 local terms energy: -73.686191 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -20.563 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -239.023360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.023360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.147295 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -64.392 Base-Backbone interact. energy: -0.000 local terms energy: -76.692467 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -228.155146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.309101 (E_RNA) where: Base-Base interactions energy: -158.411 where: short stacking energy: -61.999 Base-Backbone interact. energy: -0.239 local terms energy: -69.659158 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -227.361974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.361974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.361974 (E_RNA) where: Base-Base interactions energy: -154.275 where: short stacking energy: -61.171 Base-Backbone interact. energy: -0.180 local terms energy: -72.907455 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -221.227085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.364313 (E_RNA) where: Base-Base interactions energy: -155.384 where: short stacking energy: -61.454 Base-Backbone interact. energy: -0.063 local terms energy: -65.916675 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -215.846124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.846124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.953666 (E_RNA) where: Base-Base interactions energy: -147.553 where: short stacking energy: -62.090 Base-Backbone interact. energy: -0.190 local terms energy: -68.210550 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -218.843553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.850212 (E_RNA) where: Base-Base interactions energy: -142.934 where: short stacking energy: -57.624 Base-Backbone interact. energy: -0.002 local terms energy: -75.914593 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -247.492051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.492051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.622030 (E_RNA) where: Base-Base interactions energy: -169.285 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.006 local terms energy: -78.331200 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -244.699613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.915430 (E_RNA) where: Base-Base interactions energy: -176.607 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.106 local terms energy: -68.203058 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -233.227128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.227128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.236392 (E_RNA) where: Base-Base interactions energy: -155.014 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.346 local terms energy: -77.876843 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -18.652 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -239.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.256586 (E_RNA) where: Base-Base interactions energy: -165.041 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.070 local terms energy: -74.144820 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -229.964042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.964042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.019737 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.017 local terms energy: -71.826926 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -228.087484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.087484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.241485 (E_RNA) where: Base-Base interactions energy: -156.532 where: short stacking energy: -70.283 Base-Backbone interact. energy: -0.391 local terms energy: -71.318758 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -225.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845116 (E_RNA) where: Base-Base interactions energy: -154.323 where: short stacking energy: -64.338 Base-Backbone interact. energy: -0.654 local terms energy: -70.868435 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -220.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.680079 (E_RNA) where: Base-Base interactions energy: -151.087 where: short stacking energy: -60.853 Base-Backbone interact. energy: -0.070 local terms energy: -69.523063 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -220.579183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.579183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.619839 (E_RNA) where: Base-Base interactions energy: -151.595 where: short stacking energy: -57.939 Base-Backbone interact. energy: -0.300 local terms energy: -68.724959 where: bonds (distance) C4'-P energy: -9.019 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -211.951114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.024150 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.002 local terms energy: -58.094530 where: bonds (distance) C4'-P energy: -6.862 bonds (distance) P-C4' energy: -9.734 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -256.768709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.768709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.961438 (E_RNA) where: Base-Base interactions energy: -183.422 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.161 local terms energy: -73.378558 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -245.469404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.469404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.683160 (E_RNA) where: Base-Base interactions energy: -158.000 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.003 local terms energy: -87.680137 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -243.788279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.788279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.010661 (E_RNA) where: Base-Base interactions energy: -166.039 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.269 local terms energy: -77.702871 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -247.578054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.578054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.805678 (E_RNA) where: Base-Base interactions energy: -160.380 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.064 local terms energy: -87.361216 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -234.699685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.699685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.842228 (E_RNA) where: Base-Base interactions energy: -164.481 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.108 local terms energy: -70.253795 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -223.844045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.844045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.950280 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.586 local terms energy: -71.619888 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -224.137058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.137058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.636920 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -56.312 Base-Backbone interact. energy: -0.092 local terms energy: -62.857845 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -13.149 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -220.298766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.298766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.506572 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.101 local terms energy: -69.312387 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -17.942 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -212.165859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.447571 (E_RNA) where: Base-Base interactions energy: -147.285 where: short stacking energy: -54.338 Base-Backbone interact. energy: 0.475 local terms energy: -65.638109 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -215.699028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.699028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.131298 (E_RNA) where: Base-Base interactions energy: -144.483 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.007 local terms energy: -71.641607 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.268 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -246.989779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.989779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.083133 (E_RNA) where: Base-Base interactions energy: -166.169 where: short stacking energy: -69.391 Base-Backbone interact. energy: -0.089 local terms energy: -80.825283 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -249.769391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.769391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.783989 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -68.056 Base-Backbone interact. energy: -0.052 local terms energy: -71.768685 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -245.826939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.826939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.914213 (E_RNA) where: Base-Base interactions energy: -172.412 where: short stacking energy: -70.758 Base-Backbone interact. energy: -0.024 local terms energy: -73.478607 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -21.048 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -235.891759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.891759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.262338 (E_RNA) where: Base-Base interactions energy: -164.495 where: short stacking energy: -69.551 Base-Backbone interact. energy: -0.565 local terms energy: -71.203043 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -227.440559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.440559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.563306 (E_RNA) where: Base-Base interactions energy: -150.149 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.024 local terms energy: -77.390892 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -223.730192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.730192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.784532 (E_RNA) where: Base-Base interactions energy: -155.464 where: short stacking energy: -63.692 Base-Backbone interact. energy: -0.041 local terms energy: -68.280106 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -10.392 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -224.092721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.092721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.492889 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -58.387 Base-Backbone interact. energy: -0.003 local terms energy: -71.335196 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -221.807294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.807294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.339987 (E_RNA) where: Base-Base interactions energy: -156.637 where: short stacking energy: -60.484 Base-Backbone interact. energy: -0.096 local terms energy: -65.606936 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -214.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.572215 (E_RNA) where: Base-Base interactions energy: -148.626 where: short stacking energy: -53.142 Base-Backbone interact. energy: -0.067 local terms energy: -65.879568 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -207.649555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.649555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.692285 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.475 local terms energy: -64.690036 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -10.344 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -244.711507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.711507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100714 (E_RNA) where: Base-Base interactions energy: -171.625 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.094 local terms energy: -73.381421 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -249.022806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.082980 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.000 local terms energy: -79.428966 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -247.815981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.815981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.886346 (E_RNA) where: Base-Base interactions energy: -174.980 where: short stacking energy: -68.753 Base-Backbone interact. energy: -0.003 local terms energy: -72.903352 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -20.458 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -240.018245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.018245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.042727 (E_RNA) where: Base-Base interactions energy: -165.819 where: short stacking energy: -57.182 Base-Backbone interact. energy: -0.051 local terms energy: -74.172331 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -231.588312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.588312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613771 (E_RNA) where: Base-Base interactions energy: -161.577 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.090 local terms energy: -69.946996 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -11.542 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -226.406364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.406364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406364 (E_RNA) where: Base-Base interactions energy: -156.193 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.001 local terms energy: -70.212431 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -8.589 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -219.549633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.549633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.109629 (E_RNA) where: Base-Base interactions energy: -156.063 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.001 local terms energy: -64.045500 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -19.095 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -214.908548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.908548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.456080 (E_RNA) where: Base-Base interactions energy: -145.938 where: short stacking energy: -62.179 Base-Backbone interact. energy: -0.047 local terms energy: -69.471576 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -213.133309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.133309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.405229 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.000 local terms energy: -66.469369 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -194.330230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.330230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.634157 (E_RNA) where: Base-Base interactions energy: -140.190 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.095 local terms energy: -54.349213 where: bonds (distance) C4'-P energy: -4.357 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -242.640623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.640623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.697343 (E_RNA) where: Base-Base interactions energy: -163.148 where: short stacking energy: -69.364 Base-Backbone interact. energy: -0.013 local terms energy: -79.536516 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -240.803747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.803747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.805086 (E_RNA) where: Base-Base interactions energy: -168.312 where: short stacking energy: -72.818 Base-Backbone interact. energy: -0.017 local terms energy: -72.475878 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -237.619010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.619010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.619010 (E_RNA) where: Base-Base interactions energy: -161.974 where: short stacking energy: -65.369 Base-Backbone interact. energy: -0.681 local terms energy: -74.964769 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -235.383236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.430256 (E_RNA) where: Base-Base interactions energy: -162.776 where: short stacking energy: -65.623 Base-Backbone interact. energy: -0.096 local terms energy: -72.559009 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -5.652 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -225.969680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.969680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.892928 (E_RNA) where: Base-Base interactions energy: -159.121 where: short stacking energy: -58.334 Base-Backbone interact. energy: -0.508 local terms energy: -67.263946 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -227.835040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.835040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.835975 (E_RNA) where: Base-Base interactions energy: -160.199 where: short stacking energy: -59.704 Base-Backbone interact. energy: -0.093 local terms energy: -67.543609 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -213.756110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.756110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.955033 (E_RNA) where: Base-Base interactions energy: -144.643 where: short stacking energy: -56.191 Base-Backbone interact. energy: -0.001 local terms energy: -69.310921 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -17.365 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -194.663987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.663987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.926613 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.316 local terms energy: -56.751233 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -197.339959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.339959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.564368 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.039 local terms energy: -46.147404 where: bonds (distance) C4'-P energy: -4.254 bonds (distance) P-C4' energy: -2.955 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -199.603551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.603551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.768575 (E_RNA) where: Base-Base interactions energy: -127.053 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.001 local terms energy: -72.714733 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -254.417113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.417113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.463322 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.191 local terms energy: -72.602607 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -242.311492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.311492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.646564 (E_RNA) where: Base-Base interactions energy: -168.765 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.016 local terms energy: -73.865642 where: bonds (distance) C4'-P energy: -10.685 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -20.918 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -240.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.148190 (E_RNA) where: Base-Base interactions energy: -167.677 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.449 local terms energy: -72.022088 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -232.809219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.809219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.997121 (E_RNA) where: Base-Base interactions energy: -160.455 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.037 local terms energy: -72.504758 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -231.024819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.024819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.150159 (E_RNA) where: Base-Base interactions energy: -168.056 where: short stacking energy: -65.658 Base-Backbone interact. energy: -0.001 local terms energy: -63.093235 where: bonds (distance) C4'-P energy: -7.491 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -233.513494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.513494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.597048 (E_RNA) where: Base-Base interactions energy: -162.499 where: short stacking energy: -65.641 Base-Backbone interact. energy: -0.009 local terms energy: -71.089985 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -10.776 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -222.608949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.608949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914484 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -59.659 Base-Backbone interact. energy: 1.732 local terms energy: -75.915483 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -208.840177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.840177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.023649 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.039 local terms energy: -61.318943 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -211.597967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.597967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.027387 (E_RNA) where: Base-Base interactions energy: -150.022 where: short stacking energy: -60.216 Base-Backbone interact. energy: -0.670 local terms energy: -61.335473 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -191.890304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.917487 (E_RNA) where: Base-Base interactions energy: -124.130 where: short stacking energy: -47.387 Base-Backbone interact. energy: -0.378 local terms energy: -67.409842 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -252.338111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.338111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.517514 (E_RNA) where: Base-Base interactions energy: -172.103 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.072 local terms energy: -80.342832 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -240.506436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.080467 (E_RNA) where: Base-Base interactions energy: -168.394 where: short stacking energy: -68.802 Base-Backbone interact. energy: -0.026 local terms energy: -72.660512 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -234.771879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.771879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097380 (E_RNA) where: Base-Base interactions energy: -168.230 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.000 local terms energy: -66.867335 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -9.598 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -238.675247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.675247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776038 (E_RNA) where: Base-Base interactions energy: -170.518 where: short stacking energy: -71.750 Base-Backbone interact. energy: -0.007 local terms energy: -68.251453 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -231.917244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.917244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.075728 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -65.054 Base-Backbone interact. energy: -0.016 local terms energy: -79.658208 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -232.620988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.620988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.806873 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.100 local terms energy: -68.193265 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -223.567640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.567640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.656089 (E_RNA) where: Base-Base interactions energy: -152.524 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.059 local terms energy: -71.073249 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.270 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -212.579883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687945 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.091 local terms energy: -57.084243 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -9.279 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -212.875135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.145452 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.000 local terms energy: -65.479960 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -172.054485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.054485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.688148 (E_RNA) where: Base-Base interactions energy: -125.100 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.072 local terms energy: -50.515946 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -243.716282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.716282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.887818 (E_RNA) where: Base-Base interactions energy: -169.104 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.058 local terms energy: -74.726572 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -243.754780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.754780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.754780 (E_RNA) where: Base-Base interactions energy: -169.925 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.149 local terms energy: -73.680183 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -240.172607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.172607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.192673 (E_RNA) where: Base-Base interactions energy: -166.832 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.591 local terms energy: -72.769948 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -248.534167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.534167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.804285 (E_RNA) where: Base-Base interactions energy: -176.883 where: short stacking energy: -67.152 Base-Backbone interact. energy: -0.097 local terms energy: -71.824838 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -232.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391144 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.039 local terms energy: -65.417327 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -226.520355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.569264 (E_RNA) where: Base-Base interactions energy: -149.174 where: short stacking energy: -61.213 Base-Backbone interact. energy: -0.102 local terms energy: -77.292486 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -20.689 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -222.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.964996 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -58.116 Base-Backbone interact. energy: -0.054 local terms energy: -70.133139 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -217.238468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521312 (E_RNA) where: Base-Base interactions energy: -150.469 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.003 local terms energy: -67.049134 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -213.223948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.223948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.970741 (E_RNA) where: Base-Base interactions energy: -153.283 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.032 local terms energy: -60.655322 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -168.402156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.402156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.757631 (E_RNA) where: Base-Base interactions energy: -110.829 where: short stacking energy: -40.415 Base-Backbone interact. energy: -1.042 local terms energy: -56.886186 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -244.967355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.967355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.100758 (E_RNA) where: Base-Base interactions energy: -169.938 where: short stacking energy: -72.502 Base-Backbone interact. energy: -0.013 local terms energy: -75.149248 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -23.705 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -251.072239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.072239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618508 (E_RNA) where: Base-Base interactions energy: -177.642 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.180 local terms energy: -73.796424 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -20.744 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -234.808786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.808786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.097042 (E_RNA) where: Base-Base interactions energy: -166.259 where: short stacking energy: -65.644 Base-Backbone interact. energy: -0.435 local terms energy: -68.403571 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -234.639958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.639958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.705519 (E_RNA) where: Base-Base interactions energy: -164.198 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.548 local terms energy: -69.960131 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -227.134477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308306 (E_RNA) where: Base-Base interactions energy: -159.305 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.084 local terms energy: -67.919362 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -219.366343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.366343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.385043 (E_RNA) where: Base-Base interactions energy: -149.164 where: short stacking energy: -60.873 Base-Backbone interact. energy: -0.618 local terms energy: -69.603432 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -219.856155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.856155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.100292 (E_RNA) where: Base-Base interactions energy: -149.178 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.262 local terms energy: -70.660717 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -215.622489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.622489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.563913 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -56.211 Base-Backbone interact. energy: -0.024 local terms energy: -70.544796 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -215.133954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.133954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.370626 (E_RNA) where: Base-Base interactions energy: -148.679 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.001 local terms energy: -66.690584 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -3.165 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -183.156286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.156286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.935707 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -51.088 Base-Backbone interact. energy: -0.143 local terms energy: -52.344348 where: bonds (distance) C4'-P energy: -7.794 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -250.012199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.012199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.480141 (E_RNA) where: Base-Base interactions energy: -169.097 where: short stacking energy: -70.115 Base-Backbone interact. energy: -0.379 local terms energy: -81.004428 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -242.983735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.983735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.062226 (E_RNA) where: Base-Base interactions energy: -170.298 where: short stacking energy: -60.110 Base-Backbone interact. energy: -0.101 local terms energy: -72.663388 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -236.898844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.260276 (E_RNA) where: Base-Base interactions energy: -163.164 where: short stacking energy: -63.832 Base-Backbone interact. energy: -0.018 local terms energy: -74.078332 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -225.048240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.129850 (E_RNA) where: Base-Base interactions energy: -159.195 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.096 local terms energy: -65.839028 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -225.519022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.519022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.805738 (E_RNA) where: Base-Base interactions energy: -156.918 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.011 local terms energy: -68.876317 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -223.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507920 (E_RNA) where: Base-Base interactions energy: -152.525 where: short stacking energy: -61.862 Base-Backbone interact. energy: -0.652 local terms energy: -70.330355 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -224.528508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.528508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.590041 (E_RNA) where: Base-Base interactions energy: -153.554 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.047 local terms energy: -70.988519 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -212.656549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.687923 (E_RNA) where: Base-Base interactions energy: -143.110 where: short stacking energy: -58.936 Base-Backbone interact. energy: -0.193 local terms energy: -69.384620 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -220.189654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.189654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.557337 (E_RNA) where: Base-Base interactions energy: -154.823 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.001 local terms energy: -65.733838 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -11.942 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -205.130657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.130657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.668186 (E_RNA) where: Base-Base interactions energy: -139.191 where: short stacking energy: -54.551 Base-Backbone interact. energy: -0.588 local terms energy: -65.888892 where: bonds (distance) C4'-P energy: -7.690 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -243.240777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.240777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.240777 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -66.189 Base-Backbone interact. energy: 0.844 local terms energy: -68.026394 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -227.431702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.431702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.825949 (E_RNA) where: Base-Base interactions energy: -161.083 where: short stacking energy: -59.395 Base-Backbone interact. energy: -0.416 local terms energy: -66.327154 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -16.071 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -238.178664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.178664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.212789 (E_RNA) where: Base-Base interactions energy: -156.500 where: short stacking energy: -65.380 Base-Backbone interact. energy: -0.000 local terms energy: -81.712956 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -236.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.891765 (E_RNA) where: Base-Base interactions energy: -170.409 where: short stacking energy: -68.173 Base-Backbone interact. energy: 1.174 local terms energy: -67.656617 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -230.873700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.873700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116324 (E_RNA) where: Base-Base interactions energy: -156.603 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.384 local terms energy: -74.129540 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -227.665720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.665720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.818835 (E_RNA) where: Base-Base interactions energy: -156.332 where: short stacking energy: -56.057 Base-Backbone interact. energy: -0.004 local terms energy: -71.482424 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -18.309 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -219.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136634 (E_RNA) where: Base-Base interactions energy: -152.462 where: short stacking energy: -58.560 Base-Backbone interact. energy: -0.014 local terms energy: -67.661129 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -225.870898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.870898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.959693 (E_RNA) where: Base-Base interactions energy: -157.923 where: short stacking energy: -56.389 Base-Backbone interact. energy: -0.017 local terms energy: -68.019788 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -208.761569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.761569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.876285 (E_RNA) where: Base-Base interactions energy: -147.402 where: short stacking energy: -55.491 Base-Backbone interact. energy: 0.355 local terms energy: -61.829530 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -205.368364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.368364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.534366 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -50.998 Base-Backbone interact. energy: -0.757 local terms energy: -62.767410 where: bonds (distance) C4'-P energy: -8.467 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -245.020971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.020971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.172580 (E_RNA) where: Base-Base interactions energy: -170.588 where: short stacking energy: -70.891 Base-Backbone interact. energy: -0.100 local terms energy: -74.483992 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -230.300212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.300212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.497292 (E_RNA) where: Base-Base interactions energy: -157.659 where: short stacking energy: -64.528 Base-Backbone interact. energy: 0.283 local terms energy: -73.121556 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -245.441767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.441767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.577759 (E_RNA) where: Base-Base interactions energy: -171.956 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.062 local terms energy: -73.559339 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -233.194479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.194479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441211 (E_RNA) where: Base-Base interactions energy: -160.181 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.030 local terms energy: -73.230192 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -17.484 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -239.070735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.070735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.298524 (E_RNA) where: Base-Base interactions energy: -162.083 where: short stacking energy: -68.063 Base-Backbone interact. energy: -0.515 local terms energy: -76.700455 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -6.138 tors. eta vs tors. theta energy: -23.544 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -226.756146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.756146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.874444 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.005 local terms energy: -69.030969 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -214.840831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.840831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.248143 (E_RNA) where: Base-Base interactions energy: -143.231 where: short stacking energy: -55.244 Base-Backbone interact. energy: -0.070 local terms energy: -71.947133 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -215.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.062488 (E_RNA) where: Base-Base interactions energy: -146.635 where: short stacking energy: -60.523 Base-Backbone interact. energy: -0.711 local terms energy: -68.716261 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -215.073661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.073661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267365 (E_RNA) where: Base-Base interactions energy: -151.221 where: short stacking energy: -59.890 Base-Backbone interact. energy: -0.044 local terms energy: -64.003080 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -211.362635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.362635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.565714 (E_RNA) where: Base-Base interactions energy: -151.800 where: short stacking energy: -59.523 Base-Backbone interact. energy: -0.527 local terms energy: -59.238205 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -244.494907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.494907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.530971 (E_RNA) where: Base-Base interactions energy: -163.388 where: short stacking energy: -66.655 Base-Backbone interact. energy: -0.097 local terms energy: -81.046261 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -230.543479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.543479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.715085 (E_RNA) where: Base-Base interactions energy: -168.343 where: short stacking energy: -62.303 Base-Backbone interact. energy: -0.934 local terms energy: -61.438157 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -232.772610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.772610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.042841 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -67.913 Base-Backbone interact. energy: -0.108 local terms energy: -64.489169 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -237.361006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.503690 (E_RNA) where: Base-Base interactions energy: -168.519 where: short stacking energy: -63.268 Base-Backbone interact. energy: -0.088 local terms energy: -68.896371 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -10.767 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -227.391168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.391168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.601464 (E_RNA) where: Base-Base interactions energy: -162.132 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.156 local terms energy: -65.313271 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -226.658804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.658804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.895975 (E_RNA) where: Base-Base interactions energy: -159.883 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.257 local terms energy: -66.755668 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -229.168070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.168070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317121 (E_RNA) where: Base-Base interactions energy: -155.050 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.099 local terms energy: -74.167798 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -222.441823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.441823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.466529 (E_RNA) where: Base-Base interactions energy: -150.272 where: short stacking energy: -59.104 Base-Backbone interact. energy: -0.059 local terms energy: -72.135699 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -213.855056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.855056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.040959 (E_RNA) where: Base-Base interactions energy: -146.085 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.157 local terms energy: -67.798886 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -215.861712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.861712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.146463 (E_RNA) where: Base-Base interactions energy: -161.928 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.059 local terms energy: -54.159099 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -0.835 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -244.354540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.354540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.539037 (E_RNA) where: Base-Base interactions energy: -174.885 where: short stacking energy: -66.642 Base-Backbone interact. energy: -0.079 local terms energy: -69.574400 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -16.192 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -239.975962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.102107 (E_RNA) where: Base-Base interactions energy: -166.711 where: short stacking energy: -67.575 Base-Backbone interact. energy: 1.404 local terms energy: -74.795709 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -246.574072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.574072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.574072 (E_RNA) where: Base-Base interactions energy: -170.860 where: short stacking energy: -71.546 Base-Backbone interact. energy: 1.210 local terms energy: -76.923251 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -235.392897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.392897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.411635 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -59.294 Base-Backbone interact. energy: -0.001 local terms energy: -76.427056 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -229.311565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.311565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352432 (E_RNA) where: Base-Base interactions energy: -158.954 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.147 local terms energy: -70.252056 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.530 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -229.962332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.962332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.980524 (E_RNA) where: Base-Base interactions energy: -156.001 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.309 local terms energy: -73.671021 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -220.793753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974577 (E_RNA) where: Base-Base interactions energy: -148.708 where: short stacking energy: -60.856 Base-Backbone interact. energy: -0.099 local terms energy: -72.167814 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -220.678742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.678742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.839636 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.007 local terms energy: -67.682984 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -218.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987850 (E_RNA) where: Base-Base interactions energy: -152.147 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.027 local terms energy: -66.813470 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -18.184 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -215.497600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.497600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.516835 (E_RNA) where: Base-Base interactions energy: -145.080 where: short stacking energy: -58.849 Base-Backbone interact. energy: -0.044 local terms energy: -70.392459 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -10.800 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -244.671261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.671261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.769215 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -67.795 Base-Backbone interact. energy: -0.050 local terms energy: -74.586070 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -240.105907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.105907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.112305 (E_RNA) where: Base-Base interactions energy: -171.230 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.096 local terms energy: -68.786236 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -21.665 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -241.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.728157 (E_RNA) where: Base-Base interactions energy: -169.069 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.031 local terms energy: -72.628406 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -235.814323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.927467 (E_RNA) where: Base-Base interactions energy: -157.338 where: short stacking energy: -72.484 Base-Backbone interact. energy: 1.236 local terms energy: -79.825053 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -21.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -228.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.892706 (E_RNA) where: Base-Base interactions energy: -157.277 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.036 local terms energy: -71.579379 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -224.073580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.138802 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.003 local terms energy: -67.395907 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -225.149403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.149403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166159 (E_RNA) where: Base-Base interactions energy: -156.962 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.001 local terms energy: -68.203920 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -20.348 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -218.556135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.556135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.853407 (E_RNA) where: Base-Base interactions energy: -152.818 where: short stacking energy: -56.034 Base-Backbone interact. energy: -0.124 local terms energy: -65.911791 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -216.206760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.206760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216033 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.102 local terms energy: -74.786692 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -202.555697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.555697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.599059 (E_RNA) where: Base-Base interactions energy: -139.654 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.201 local terms energy: -62.743921 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -246.890526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.890526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.902553 (E_RNA) where: Base-Base interactions energy: -171.924 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.284 local terms energy: -74.694235 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -249.701291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.701291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.852706 (E_RNA) where: Base-Base interactions energy: -177.751 where: short stacking energy: -66.623 Base-Backbone interact. energy: -0.008 local terms energy: -72.093340 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -246.525158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.525158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.551250 (E_RNA) where: Base-Base interactions energy: -168.983 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.172 local terms energy: -77.395699 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -240.844067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.844067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.893080 (E_RNA) where: Base-Base interactions energy: -170.748 where: short stacking energy: -63.463 Base-Backbone interact. energy: -0.019 local terms energy: -70.126581 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -225.246369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.246369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.466060 (E_RNA) where: Base-Base interactions energy: -150.561 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.019 local terms energy: -74.885885 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -230.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.578520 (E_RNA) where: Base-Base interactions energy: -161.011 where: short stacking energy: -57.860 Base-Backbone interact. energy: -0.869 local terms energy: -68.698818 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -223.821160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.821160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.993342 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -64.639 Base-Backbone interact. energy: 0.137 local terms energy: -70.966626 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -217.360814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.360814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521685 (E_RNA) where: Base-Base interactions energy: -143.990 where: short stacking energy: -56.346 Base-Backbone interact. energy: -0.409 local terms energy: -73.123004 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -220.033500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.338679 (E_RNA) where: Base-Base interactions energy: -155.873 where: short stacking energy: -64.387 Base-Backbone interact. energy: -0.038 local terms energy: -64.427447 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -198.176461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.176461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.284371 (E_RNA) where: Base-Base interactions energy: -145.312 where: short stacking energy: -52.038 Base-Backbone interact. energy: -0.075 local terms energy: -52.897682 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -10.191 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -250.118788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.118788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.158415 (E_RNA) where: Base-Base interactions energy: -179.733 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.084 local terms energy: -70.341035 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -242.871930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.871930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.871930 (E_RNA) where: Base-Base interactions energy: -167.506 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.095 local terms energy: -75.270392 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -241.800705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.800705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.191144 (E_RNA) where: Base-Base interactions energy: -168.172 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.244 local terms energy: -73.775515 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -231.089549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.089549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.189811 (E_RNA) where: Base-Base interactions energy: -159.517 where: short stacking energy: -66.303 Base-Backbone interact. energy: -0.326 local terms energy: -71.347026 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -9.234 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -227.657175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.657175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708704 (E_RNA) where: Base-Base interactions energy: -158.770 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.013 local terms energy: -68.925555 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -9.195 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -228.270654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.270654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.664039 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -56.316 Base-Backbone interact. energy: -0.012 local terms energy: -76.904570 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -230.863417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.863417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.880910 (E_RNA) where: Base-Base interactions energy: -156.638 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.714 local terms energy: -73.528810 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -226.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.743317 (E_RNA) where: Base-Base interactions energy: -149.483 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.196 local terms energy: -77.063575 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -213.167317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.341379 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -62.340 Base-Backbone interact. energy: 0.806 local terms energy: -64.188296 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -209.240573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.240573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349457 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -55.707 Base-Backbone interact. energy: -0.727 local terms energy: -62.601556 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -239.010528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.010528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.203492 (E_RNA) where: Base-Base interactions energy: -163.845 where: short stacking energy: -68.222 Base-Backbone interact. energy: -0.165 local terms energy: -75.193038 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -247.558571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.605590 (E_RNA) where: Base-Base interactions energy: -165.607 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.024 local terms energy: -81.974395 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -243.658588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.658588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668672 (E_RNA) where: Base-Base interactions energy: -166.838 where: short stacking energy: -67.311 Base-Backbone interact. energy: -1.238 local terms energy: -75.593018 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -233.391241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.391241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.936538 (E_RNA) where: Base-Base interactions energy: -157.524 where: short stacking energy: -61.883 Base-Backbone interact. energy: -0.447 local terms energy: -75.965601 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -229.617038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.617038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.898026 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -69.987 Base-Backbone interact. energy: -0.107 local terms energy: -62.390723 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -8.924 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -219.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.534039 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.004 local terms energy: -69.181656 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -222.943333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.943333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.053968 (E_RNA) where: Base-Base interactions energy: -152.898 where: short stacking energy: -59.836 Base-Backbone interact. energy: -0.840 local terms energy: -69.315900 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -10.585 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -214.708480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.708480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.745771 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -59.056 Base-Backbone interact. energy: -0.092 local terms energy: -66.836987 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -218.252788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.252788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.257674 (E_RNA) where: Base-Base interactions energy: -151.674 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.020 local terms energy: -66.563917 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -204.230263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.230263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.824576 (E_RNA) where: Base-Base interactions energy: -142.436 where: short stacking energy: -55.332 Base-Backbone interact. energy: -0.766 local terms energy: -61.623042 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -10.744 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -12.838 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -240.979683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.979683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.046594 (E_RNA) where: Base-Base interactions energy: -161.362 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.297 local terms energy: -79.387216 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -244.724169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.724169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.918222 (E_RNA) where: Base-Base interactions energy: -166.946 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.033 local terms energy: -77.939893 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -236.988389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.988389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.410957 (E_RNA) where: Base-Base interactions energy: -168.870 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.012 local terms energy: -68.529046 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -241.698090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.698090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.051570 (E_RNA) where: Base-Base interactions energy: -164.807 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.171 local terms energy: -77.073181 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -224.195500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.195500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.355814 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -53.500 Base-Backbone interact. energy: -0.663 local terms energy: -71.934951 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -226.707371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.707371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.955243 (E_RNA) where: Base-Base interactions energy: -159.342 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.092 local terms energy: -67.520650 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -225.852089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.852089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.852089 (E_RNA) where: Base-Base interactions energy: -158.459 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.133 local terms energy: -67.260098 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -213.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.959180 (E_RNA) where: Base-Base interactions energy: -146.170 where: short stacking energy: -58.189 Base-Backbone interact. energy: -0.163 local terms energy: -67.626266 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -216.084604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.084604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.364840 (E_RNA) where: Base-Base interactions energy: -146.707 where: short stacking energy: -54.899 Base-Backbone interact. energy: -0.096 local terms energy: -69.562229 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -206.089588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.089588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.525132 (E_RNA) where: Base-Base interactions energy: -147.023 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.015 local terms energy: -59.487070 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -248.430168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.430168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.757808 (E_RNA) where: Base-Base interactions energy: -173.962 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.045 local terms energy: -74.750030 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -238.904643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.904643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.070364 (E_RNA) where: Base-Base interactions energy: -160.860 where: short stacking energy: -63.899 Base-Backbone interact. energy: -0.105 local terms energy: -78.105524 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -240.546446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.546446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.562623 (E_RNA) where: Base-Base interactions energy: -167.331 where: short stacking energy: -68.323 Base-Backbone interact. energy: -0.053 local terms energy: -73.177815 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -235.647542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.647542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.985985 (E_RNA) where: Base-Base interactions energy: -168.131 where: short stacking energy: -58.520 Base-Backbone interact. energy: 0.190 local terms energy: -68.044996 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -228.787263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.787263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.986536 (E_RNA) where: Base-Base interactions energy: -156.827 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.026 local terms energy: -72.133953 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -229.595086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.595086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.786693 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.125 local terms energy: -73.199021 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -236.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.493680 (E_RNA) where: Base-Base interactions energy: -158.896 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.000 local terms energy: -77.596871 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -223.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960969 (E_RNA) where: Base-Base interactions energy: -157.511 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.277 local terms energy: -66.173320 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -208.572833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.572833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928491 (E_RNA) where: Base-Base interactions energy: -138.982 where: short stacking energy: -50.781 Base-Backbone interact. energy: -0.029 local terms energy: -69.917424 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -210.642593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.642593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.228024 (E_RNA) where: Base-Base interactions energy: -141.626 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.003 local terms energy: -69.598457 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -239.811566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.811566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.914578 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -67.221 Base-Backbone interact. energy: -0.008 local terms energy: -77.432981 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -234.887685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.974148 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.377 local terms energy: -77.526896 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -244.452004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.452004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.669176 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.028 local terms energy: -82.474381 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -233.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.220363 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.035 local terms energy: -69.727281 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -18.962 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -230.596512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.596512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.786540 (E_RNA) where: Base-Base interactions energy: -167.741 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.090 local terms energy: -62.956053 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -227.165825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.301311 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.057 local terms energy: -59.645997 where: bonds (distance) C4'-P energy: -12.142 bonds (distance) P-C4' energy: -6.172 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -230.704596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.704596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746291 (E_RNA) where: Base-Base interactions energy: -156.801 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.472 local terms energy: -73.473735 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -218.878081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.878081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977629 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.041 local terms energy: -68.455689 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -211.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.698827 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -59.070 Base-Backbone interact. energy: -0.271 local terms energy: -70.236294 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -11.174 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -213.200018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.200018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.231892 (E_RNA) where: Base-Base interactions energy: -155.572 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.085 local terms energy: -57.575096 where: bonds (distance) C4'-P energy: -3.766 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -247.219727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.825978 (E_RNA) where: Base-Base interactions energy: -174.744 where: short stacking energy: -73.130 Base-Backbone interact. energy: -0.002 local terms energy: -73.079312 where: bonds (distance) C4'-P energy: -11.449 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -246.746748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.746748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.746748 (E_RNA) where: Base-Base interactions energy: -167.490 where: short stacking energy: -61.502 Base-Backbone interact. energy: -0.111 local terms energy: -79.145398 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -18.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -240.581495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.581495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894318 (E_RNA) where: Base-Base interactions energy: -169.563 where: short stacking energy: -61.578 Base-Backbone interact. energy: 0.546 local terms energy: -71.877194 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -236.749074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.749074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.766109 (E_RNA) where: Base-Base interactions energy: -160.833 where: short stacking energy: -65.747 Base-Backbone interact. energy: 0.466 local terms energy: -76.399074 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -233.639999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.639999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.061582 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -59.811 Base-Backbone interact. energy: -0.881 local terms energy: -69.988650 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -232.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.007826 (E_RNA) where: Base-Base interactions energy: -158.745 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.070 local terms energy: -74.192642 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -224.231917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.231917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399473 (E_RNA) where: Base-Base interactions energy: -155.499 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.078 local terms energy: -68.822177 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -210.935424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.935424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131147 (E_RNA) where: Base-Base interactions energy: -147.153 where: short stacking energy: -59.332 Base-Backbone interact. energy: -0.003 local terms energy: -63.975773 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -11.028 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -214.845038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.845038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468666 (E_RNA) where: Base-Base interactions energy: -147.627 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.322 local terms energy: -67.519779 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -216.781672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.781672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.865038 (E_RNA) where: Base-Base interactions energy: -147.540 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.190 local terms energy: -69.134633 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -246.664464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.664464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.727992 (E_RNA) where: Base-Base interactions energy: -169.720 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.058 local terms energy: -76.950531 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -249.758640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.758640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.094231 (E_RNA) where: Base-Base interactions energy: -172.919 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.154 local terms energy: -77.021317 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -248.657142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.694566 (E_RNA) where: Base-Base interactions energy: -176.601 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.011 local terms energy: -72.081739 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -249.090625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.090625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.270963 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -63.805 Base-Backbone interact. energy: 1.075 local terms energy: -72.518402 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -228.293032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.293032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.960855 (E_RNA) where: Base-Base interactions energy: -155.905 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.138 local terms energy: -72.917895 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -235.491471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.491471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.585227 (E_RNA) where: Base-Base interactions energy: -162.158 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.000 local terms energy: -73.426642 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -224.605990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.605990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.647263 (E_RNA) where: Base-Base interactions energy: -160.461 where: short stacking energy: -60.756 Base-Backbone interact. energy: 0.315 local terms energy: -64.501166 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -220.692062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.692062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051102 (E_RNA) where: Base-Base interactions energy: -152.675 where: short stacking energy: -67.122 Base-Backbone interact. energy: -0.016 local terms energy: -68.359789 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -7.218 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -216.824481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.824481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046243 (E_RNA) where: Base-Base interactions energy: -145.571 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.004 local terms energy: -71.470793 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -213.459715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.459715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.518017 (E_RNA) where: Base-Base interactions energy: -150.002 where: short stacking energy: -59.255 Base-Backbone interact. energy: -0.476 local terms energy: -63.040471 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -249.101770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.101770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.147358 (E_RNA) where: Base-Base interactions energy: -171.450 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.004 local terms energy: -77.693190 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -247.858810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.858810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.888879 (E_RNA) where: Base-Base interactions energy: -170.620 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.124 local terms energy: -77.145353 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -237.448047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.946819 (E_RNA) where: Base-Base interactions energy: -165.958 where: short stacking energy: -66.983 Base-Backbone interact. energy: -0.242 local terms energy: -71.746327 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -10.130 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -248.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.919561 (E_RNA) where: Base-Base interactions energy: -173.498 where: short stacking energy: -69.547 Base-Backbone interact. energy: -0.073 local terms energy: -75.349062 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -238.550270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.550270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.092547 (E_RNA) where: Base-Base interactions energy: -172.297 where: short stacking energy: -63.334 Base-Backbone interact. energy: -0.088 local terms energy: -66.707841 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -236.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.190935 (E_RNA) where: Base-Base interactions energy: -163.770 where: short stacking energy: -64.521 Base-Backbone interact. energy: -1.631 local terms energy: -70.789954 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -223.210827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.210827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.359824 (E_RNA) where: Base-Base interactions energy: -158.668 where: short stacking energy: -67.498 Base-Backbone interact. energy: -0.086 local terms energy: -64.605222 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -212.997933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.997933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.198529 (E_RNA) where: Base-Base interactions energy: -144.116 where: short stacking energy: -59.076 Base-Backbone interact. energy: -0.666 local terms energy: -68.416612 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -210.127332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.127332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.127332 (E_RNA) where: Base-Base interactions energy: -146.455 where: short stacking energy: -63.720 Base-Backbone interact. energy: -0.001 local terms energy: -63.670821 where: bonds (distance) C4'-P energy: -9.157 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -216.979670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.979670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101111 (E_RNA) where: Base-Base interactions energy: -151.429 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.003 local terms energy: -65.669514 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -4.769 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -260.843118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.843118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.084212 (E_RNA) where: Base-Base interactions energy: -181.784 where: short stacking energy: -70.301 Base-Backbone interact. energy: -0.010 local terms energy: -79.290075 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -243.033656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.033656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.188325 (E_RNA) where: Base-Base interactions energy: -175.618 where: short stacking energy: -67.141 Base-Backbone interact. energy: 0.351 local terms energy: -67.921839 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -236.811201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.811201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.925875 (E_RNA) where: Base-Base interactions energy: -164.216 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.124 local terms energy: -72.585897 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -236.778718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.778718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.990387 (E_RNA) where: Base-Base interactions energy: -173.897 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.038 local terms energy: -63.055140 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -236.371117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.371117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.471447 (E_RNA) where: Base-Base interactions energy: -166.719 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.144 local terms energy: -69.608539 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -8.184 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -227.099766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.099766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.214862 (E_RNA) where: Base-Base interactions energy: -152.299 where: short stacking energy: -66.180 Base-Backbone interact. energy: -0.009 local terms energy: -74.907500 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -22.086 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -233.432972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.432972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895521 (E_RNA) where: Base-Base interactions energy: -150.209 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.079 local terms energy: -83.607465 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -22.399 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -223.047951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.047951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413222 (E_RNA) where: Base-Base interactions energy: -158.435 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.000 local terms energy: -64.977589 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -209.213077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.213077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.718190 (E_RNA) where: Base-Base interactions energy: -138.838 where: short stacking energy: -53.790 Base-Backbone interact. energy: -0.094 local terms energy: -70.786667 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -198.942210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.942210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.108340 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.088 local terms energy: -60.231063 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -13.945 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -253.655980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.655980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.870032 (E_RNA) where: Base-Base interactions energy: -175.223 where: short stacking energy: -70.298 Base-Backbone interact. energy: -0.002 local terms energy: -78.644336 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -250.547817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.547817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.649949 (E_RNA) where: Base-Base interactions energy: -170.757 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.001 local terms energy: -79.892906 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -234.803053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.803053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.114771 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.087 local terms energy: -71.338938 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -239.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615912 (E_RNA) where: Base-Base interactions energy: -164.929 where: short stacking energy: -68.642 Base-Backbone interact. energy: -0.100 local terms energy: -74.587143 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -226.155834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.155834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.262020 (E_RNA) where: Base-Base interactions energy: -148.980 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.352 local terms energy: -76.930322 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -221.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.931785 (E_RNA) where: Base-Base interactions energy: -151.153 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.047 local terms energy: -70.731453 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -228.764208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.764208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.954725 (E_RNA) where: Base-Base interactions energy: -164.586 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.097 local terms energy: -64.271701 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -5.266 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -221.835377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.835377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.899506 (E_RNA) where: Base-Base interactions energy: -148.958 where: short stacking energy: -59.510 Base-Backbone interact. energy: -0.080 local terms energy: -72.861591 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -209.198348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.198348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.344881 (E_RNA) where: Base-Base interactions energy: -148.264 where: short stacking energy: -60.430 Base-Backbone interact. energy: 0.415 local terms energy: -61.495453 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -217.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.730178 (E_RNA) where: Base-Base interactions energy: -151.649 where: short stacking energy: -60.135 Base-Backbone interact. energy: -0.003 local terms energy: -66.078709 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -10.245 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -247.721606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.721606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.823101 (E_RNA) where: Base-Base interactions energy: -175.397 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.001 local terms energy: -72.425293 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -243.213996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.213996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.325912 (E_RNA) where: Base-Base interactions energy: -162.513 where: short stacking energy: -71.112 Base-Backbone interact. energy: -0.728 local terms energy: -80.084427 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -19.021 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -248.580519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.580519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.618501 (E_RNA) where: Base-Base interactions energy: -178.603 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.149 local terms energy: -69.867306 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -235.380356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.380356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.447991 (E_RNA) where: Base-Base interactions energy: -164.035 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.710 local terms energy: -70.702346 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -236.506766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.506766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.826772 (E_RNA) where: Base-Base interactions energy: -159.893 where: short stacking energy: -70.189 Base-Backbone interact. energy: 1.368 local terms energy: -78.301170 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -222.636613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.852055 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -60.671 Base-Backbone interact. energy: -0.220 local terms energy: -69.105897 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -222.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.755264 (E_RNA) where: Base-Base interactions energy: -156.890 where: short stacking energy: -60.750 Base-Backbone interact. energy: -0.128 local terms energy: -65.737718 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -219.936607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.099287 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -65.555 Base-Backbone interact. energy: -0.019 local terms energy: -70.881680 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -212.770346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.770346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.139554 (E_RNA) where: Base-Base interactions energy: -139.800 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.001 local terms energy: -73.339207 where: bonds (distance) C4'-P energy: -9.228 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -214.119874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.119874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.206430 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -60.369 Base-Backbone interact. energy: -0.197 local terms energy: -71.997187 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -247.213963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.213963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.574254 (E_RNA) where: Base-Base interactions energy: -169.931 where: short stacking energy: -60.669 Base-Backbone interact. energy: -0.038 local terms energy: -77.605366 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -245.124483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.276153 (E_RNA) where: Base-Base interactions energy: -172.396 where: short stacking energy: -59.537 Base-Backbone interact. energy: -0.123 local terms energy: -72.757863 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -242.277721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374553 (E_RNA) where: Base-Base interactions energy: -171.208 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.061 local terms energy: -71.105876 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -17.196 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -237.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.123321 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.562 local terms energy: -69.398028 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -237.903703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.903703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.019496 (E_RNA) where: Base-Base interactions energy: -163.172 where: short stacking energy: -66.953 Base-Backbone interact. energy: -0.059 local terms energy: -74.789157 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -230.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969143 (E_RNA) where: Base-Base interactions energy: -167.026 where: short stacking energy: -56.925 Base-Backbone interact. energy: 2.324 local terms energy: -66.267422 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -214.308648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.308648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331569 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -53.373 Base-Backbone interact. energy: -0.180 local terms energy: -61.248787 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -220.363560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.363560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.503384 (E_RNA) where: Base-Base interactions energy: -153.038 where: short stacking energy: -62.749 Base-Backbone interact. energy: -0.031 local terms energy: -67.434771 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -214.517046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.906325 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.141 local terms energy: -59.823492 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -10.754 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -1.649 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -214.366041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.366041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569215 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.038 local terms energy: -66.862318 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -251.985255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.985255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.269047 (E_RNA) where: Base-Base interactions energy: -172.606 where: short stacking energy: -69.681 Base-Backbone interact. energy: -1.130 local terms energy: -78.533671 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -245.948435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.117396 (E_RNA) where: Base-Base interactions energy: -172.384 where: short stacking energy: -63.856 Base-Backbone interact. energy: -0.091 local terms energy: -73.642388 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -250.146426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.146426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.150746 (E_RNA) where: Base-Base interactions energy: -173.950 where: short stacking energy: -69.131 Base-Backbone interact. energy: 0.773 local terms energy: -76.973486 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -237.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.222724 (E_RNA) where: Base-Base interactions energy: -162.644 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.675 local terms energy: -73.904298 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -15.624 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -239.390126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.390126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421387 (E_RNA) where: Base-Base interactions energy: -168.979 where: short stacking energy: -68.859 Base-Backbone interact. energy: 0.304 local terms energy: -70.746627 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -236.552015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.552015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.591672 (E_RNA) where: Base-Base interactions energy: -164.618 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.018 local terms energy: -71.956394 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -224.651195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.921859 (E_RNA) where: Base-Base interactions energy: -157.298 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.000 local terms energy: -67.623365 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -221.197464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468291 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.091 local terms energy: -68.394488 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -208.101570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.101570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.212205 (E_RNA) where: Base-Base interactions energy: -144.716 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.082 local terms energy: -63.414091 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -212.672028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.840478 (E_RNA) where: Base-Base interactions energy: -146.860 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.100 local terms energy: -65.880856 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -11.055 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -254.314875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.314875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465853 (E_RNA) where: Base-Base interactions energy: -176.218 where: short stacking energy: -66.943 Base-Backbone interact. energy: 0.431 local terms energy: -78.679519 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -248.051121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.051121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.401057 (E_RNA) where: Base-Base interactions energy: -168.090 where: short stacking energy: -70.483 Base-Backbone interact. energy: -0.034 local terms energy: -80.276686 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -234.871865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.871865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.990762 (E_RNA) where: Base-Base interactions energy: -165.350 where: short stacking energy: -62.973 Base-Backbone interact. energy: -0.034 local terms energy: -69.606425 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -9.158 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -239.020298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.297742 (E_RNA) where: Base-Base interactions energy: -170.314 where: short stacking energy: -59.883 Base-Backbone interact. energy: -0.016 local terms energy: -68.968494 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -241.128825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.128825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233293 (E_RNA) where: Base-Base interactions energy: -168.596 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.099 local terms energy: -72.538341 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -230.293371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.293371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.401838 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.969 local terms energy: -71.387416 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -16.405 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -222.769848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.769848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.908988 (E_RNA) where: Base-Base interactions energy: -157.160 where: short stacking energy: -58.398 Base-Backbone interact. energy: -0.001 local terms energy: -65.748391 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -219.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.312930 (E_RNA) where: Base-Base interactions energy: -150.265 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.015 local terms energy: -69.032894 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -214.148188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.148188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.247556 (E_RNA) where: Base-Base interactions energy: -146.122 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.298 local terms energy: -67.827751 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -210.371372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.371372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.466120 (E_RNA) where: Base-Base interactions energy: -150.983 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.018 local terms energy: -59.465350 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -16.960 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -246.952440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.952440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.303173 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.007 local terms energy: -74.778457 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -240.761538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.761538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.815995 (E_RNA) where: Base-Base interactions energy: -162.792 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.003 local terms energy: -78.021158 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -244.840086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.840086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.078323 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.104 local terms energy: -75.199077 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -232.161302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.252992 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.003 local terms energy: -75.447939 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -229.042463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.042463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204342 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.410 local terms energy: -67.606855 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -232.646904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.646904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.875405 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.038 local terms energy: -67.014820 where: bonds (distance) C4'-P energy: -9.309 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -231.026966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.026966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.372232 (E_RNA) where: Base-Base interactions energy: -158.972 where: short stacking energy: -67.875 Base-Backbone interact. energy: -0.002 local terms energy: -72.398158 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -208.754913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.754913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.061067 (E_RNA) where: Base-Base interactions energy: -151.936 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.155 local terms energy: -56.970465 where: bonds (distance) C4'-P energy: -8.459 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -218.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.645040 (E_RNA) where: Base-Base interactions energy: -157.471 where: short stacking energy: -63.621 Base-Backbone interact. energy: -0.013 local terms energy: -61.160622 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -206.207615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.207615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.398786 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.024 local terms energy: -58.329031 where: bonds (distance) C4'-P energy: -5.383 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -252.459041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.459041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689288 (E_RNA) where: Base-Base interactions energy: -178.656 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.010 local terms energy: -74.022901 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -241.138253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.138253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.363332 (E_RNA) where: Base-Base interactions energy: -164.227 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.025 local terms energy: -77.112251 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -241.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.552431 (E_RNA) where: Base-Base interactions energy: -169.446 where: short stacking energy: -66.279 Base-Backbone interact. energy: -0.434 local terms energy: -71.672177 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -9.379 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -253.648809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.103871 (E_RNA) where: Base-Base interactions energy: -171.958 where: short stacking energy: -69.657 Base-Backbone interact. energy: -0.050 local terms energy: -82.096163 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -231.671701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.671701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.696355 (E_RNA) where: Base-Base interactions energy: -163.125 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.003 local terms energy: -68.569037 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -219.652956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.652956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981676 (E_RNA) where: Base-Base interactions energy: -153.080 where: short stacking energy: -62.267 Base-Backbone interact. energy: -0.063 local terms energy: -66.838304 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -230.095367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.095367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.266352 (E_RNA) where: Base-Base interactions energy: -161.271 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.503 local terms energy: -68.492009 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -220.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.298125 (E_RNA) where: Base-Base interactions energy: -144.538 where: short stacking energy: -58.210 Base-Backbone interact. energy: -0.106 local terms energy: -76.654274 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -211.143016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.143016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.466082 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.001 local terms energy: -61.417713 where: bonds (distance) C4'-P energy: -4.726 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -172.119681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.119681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.429313 (E_RNA) where: Base-Base interactions energy: -116.177 where: short stacking energy: -36.111 Base-Backbone interact. energy: -0.181 local terms energy: -56.071367 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -247.834936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.834936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.859625 (E_RNA) where: Base-Base interactions energy: -174.761 where: short stacking energy: -71.061 Base-Backbone interact. energy: -0.026 local terms energy: -73.072982 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -244.268500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.268500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.371371 (E_RNA) where: Base-Base interactions energy: -173.905 where: short stacking energy: -66.820 Base-Backbone interact. energy: 0.057 local terms energy: -70.523291 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -237.585070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.585070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.695627 (E_RNA) where: Base-Base interactions energy: -163.115 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.051 local terms energy: -74.529732 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -242.957701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.957701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230572 (E_RNA) where: Base-Base interactions energy: -169.318 where: short stacking energy: -70.178 Base-Backbone interact. energy: -0.060 local terms energy: -73.853173 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -231.897164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.974027 (E_RNA) where: Base-Base interactions energy: -159.983 where: short stacking energy: -64.158 Base-Backbone interact. energy: -0.472 local terms energy: -71.519373 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -220.151806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.151806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.392490 (E_RNA) where: Base-Base interactions energy: -150.799 where: short stacking energy: -60.860 Base-Backbone interact. energy: -0.100 local terms energy: -69.492859 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -205.566834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.566834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.343896 (E_RNA) where: Base-Base interactions energy: -143.021 where: short stacking energy: -52.361 Base-Backbone interact. energy: 0.078 local terms energy: -64.400809 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -219.721363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.721363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.767722 (E_RNA) where: Base-Base interactions energy: -152.963 where: short stacking energy: -56.690 Base-Backbone interact. energy: -0.198 local terms energy: -66.606885 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -213.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.594516 (E_RNA) where: Base-Base interactions energy: -151.860 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.046 local terms energy: -61.689128 where: bonds (distance) C4'-P energy: -9.204 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -174.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.265463 (E_RNA) where: Base-Base interactions energy: -129.689 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.298 local terms energy: -45.278690 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -3.396 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -254.983118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.983118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032997 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.001 local terms energy: -78.653249 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -231.127432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.127432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.429552 (E_RNA) where: Base-Base interactions energy: -168.635 where: short stacking energy: -65.658 Base-Backbone interact. energy: 1.496 local terms energy: -64.290098 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -248.967610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.967610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.107624 (E_RNA) where: Base-Base interactions energy: -169.883 where: short stacking energy: -64.490 Base-Backbone interact. energy: -0.096 local terms energy: -79.128702 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -237.056018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.056018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.207947 (E_RNA) where: Base-Base interactions energy: -161.862 where: short stacking energy: -61.019 Base-Backbone interact. energy: -0.098 local terms energy: -75.248225 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -242.170876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.170876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466524 (E_RNA) where: Base-Base interactions energy: -172.256 where: short stacking energy: -62.638 Base-Backbone interact. energy: -0.014 local terms energy: -70.196087 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -223.201348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.201348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.715299 (E_RNA) where: Base-Base interactions energy: -152.367 where: short stacking energy: -55.297 Base-Backbone interact. energy: -0.115 local terms energy: -71.233970 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -225.126561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.126561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.169393 (E_RNA) where: Base-Base interactions energy: -150.609 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.002 local terms energy: -74.558013 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -221.278142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.278142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.343576 (E_RNA) where: Base-Base interactions energy: -150.453 where: short stacking energy: -57.656 Base-Backbone interact. energy: 0.104 local terms energy: -70.994612 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -216.698370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.773842 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -51.397 Base-Backbone interact. energy: -0.031 local terms energy: -70.213454 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -16.402 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -170.482346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.482346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.667220 (E_RNA) where: Base-Base interactions energy: -128.452 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.097 local terms energy: -42.119087 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -3.583 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -244.147374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.147374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.213074 (E_RNA) where: Base-Base interactions energy: -168.948 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.018 local terms energy: -75.246587 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -237.562215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.562215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614356 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.081 local terms energy: -74.797209 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -246.418245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.418245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.484268 (E_RNA) where: Base-Base interactions energy: -164.592 where: short stacking energy: -69.958 Base-Backbone interact. energy: -0.037 local terms energy: -81.855482 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -243.209201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.209201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.412307 (E_RNA) where: Base-Base interactions energy: -172.978 where: short stacking energy: -62.994 Base-Backbone interact. energy: -1.072 local terms energy: -69.362690 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -16.970 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -232.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.473762 (E_RNA) where: Base-Base interactions energy: -162.192 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.175 local terms energy: -70.107065 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -228.774687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.774687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.852891 (E_RNA) where: Base-Base interactions energy: -157.556 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.047 local terms energy: -71.249436 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -226.752286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.752286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752286 (E_RNA) where: Base-Base interactions energy: -153.384 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.949 local terms energy: -72.419675 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -221.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.845944 (E_RNA) where: Base-Base interactions energy: -160.240 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.105 local terms energy: -61.500990 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -216.047756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.047756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.621615 (E_RNA) where: Base-Base interactions energy: -153.225 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.029 local terms energy: -63.367691 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -207.080793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.080793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.208834 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -55.968 Base-Backbone interact. energy: -0.175 local terms energy: -64.805201 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -249.385708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.385708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.593808 (E_RNA) where: Base-Base interactions energy: -172.434 where: short stacking energy: -69.869 Base-Backbone interact. energy: -0.040 local terms energy: -77.120032 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -241.819563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.819563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.890340 (E_RNA) where: Base-Base interactions energy: -166.720 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.010 local terms energy: -75.159923 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -240.272673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.272673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.344524 (E_RNA) where: Base-Base interactions energy: -173.471 where: short stacking energy: -73.055 Base-Backbone interact. energy: -0.427 local terms energy: -66.445947 where: bonds (distance) C4'-P energy: -9.328 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -230.147271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.236983 (E_RNA) where: Base-Base interactions energy: -159.443 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.820 local terms energy: -69.974430 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -226.076632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.076632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.404531 (E_RNA) where: Base-Base interactions energy: -153.680 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.085 local terms energy: -72.638848 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -227.353873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.353873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.703331 (E_RNA) where: Base-Base interactions energy: -150.104 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.460 local terms energy: -77.139721 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -228.310427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.310427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.398170 (E_RNA) where: Base-Base interactions energy: -151.621 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.415 local terms energy: -76.361995 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -216.937293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.937293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.197369 (E_RNA) where: Base-Base interactions energy: -150.711 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.381 local terms energy: -66.105385 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -10.352 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -211.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864972 (E_RNA) where: Base-Base interactions energy: -145.950 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.254 local terms energy: -65.660973 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -17.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -220.895874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.895874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042628 (E_RNA) where: Base-Base interactions energy: -160.183 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.051 local terms energy: -60.808077 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -256.008313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.008313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.010053 (E_RNA) where: Base-Base interactions energy: -179.004 where: short stacking energy: -68.937 Base-Backbone interact. energy: 0.779 local terms energy: -77.784789 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -239.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.827641 (E_RNA) where: Base-Base interactions energy: -166.562 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.105 local terms energy: -73.160884 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -238.033936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.033936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.073899 (E_RNA) where: Base-Base interactions energy: -166.128 where: short stacking energy: -68.548 Base-Backbone interact. energy: 0.320 local terms energy: -72.265566 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -238.429754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.429754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.496301 (E_RNA) where: Base-Base interactions energy: -164.465 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.001 local terms energy: -74.030279 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -227.162531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.162531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305009 (E_RNA) where: Base-Base interactions energy: -159.635 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.058 local terms energy: -67.611512 where: bonds (distance) C4'-P energy: -10.490 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -229.586814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.586814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.586814 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -65.838 Base-Backbone interact. energy: -0.100 local terms energy: -68.806219 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -224.848936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.848936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.054438 (E_RNA) where: Base-Base interactions energy: -150.786 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.003 local terms energy: -74.265239 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -221.598672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.598672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.820730 (E_RNA) where: Base-Base interactions energy: -153.335 where: short stacking energy: -57.693 Base-Backbone interact. energy: -0.014 local terms energy: -68.472437 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -213.612863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.612863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.142903 (E_RNA) where: Base-Base interactions energy: -143.912 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.102 local terms energy: -70.128695 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -209.116225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.116225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.259790 (E_RNA) where: Base-Base interactions energy: -146.115 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.079 local terms energy: -63.066142 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -246.835008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.007990 (E_RNA) where: Base-Base interactions energy: -172.469 where: short stacking energy: -65.032 Base-Backbone interact. energy: -0.116 local terms energy: -74.423494 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -248.604960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.734700 (E_RNA) where: Base-Base interactions energy: -169.273 where: short stacking energy: -68.294 Base-Backbone interact. energy: -0.001 local terms energy: -79.460894 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -236.018224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.320371 (E_RNA) where: Base-Base interactions energy: -159.375 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.014 local terms energy: -76.931490 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -238.734258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.734258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.899633 (E_RNA) where: Base-Base interactions energy: -161.462 where: short stacking energy: -65.996 Base-Backbone interact. energy: -0.004 local terms energy: -77.433626 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -236.559980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.559980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.581194 (E_RNA) where: Base-Base interactions energy: -160.508 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.022 local terms energy: -76.051061 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -227.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.528808 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.001 local terms energy: -75.621763 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -223.663555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.663555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.814587 (E_RNA) where: Base-Base interactions energy: -156.590 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.003 local terms energy: -67.221482 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -221.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837641 (E_RNA) where: Base-Base interactions energy: -158.442 where: short stacking energy: -67.260 Base-Backbone interact. energy: -0.049 local terms energy: -63.346953 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -6.955 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.699 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -192.409761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.409761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.672044 (E_RNA) where: Base-Base interactions energy: -137.418 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.739 local terms energy: -54.515218 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -224.290730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.614970 (E_RNA) where: Base-Base interactions energy: -155.730 where: short stacking energy: -66.486 Base-Backbone interact. energy: 1.111 local terms energy: -69.996727 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -249.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.671925 (E_RNA) where: Base-Base interactions energy: -172.615 where: short stacking energy: -65.008 Base-Backbone interact. energy: 0.288 local terms energy: -77.344928 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -251.579083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.579083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.673591 (E_RNA) where: Base-Base interactions energy: -170.473 where: short stacking energy: -68.506 Base-Backbone interact. energy: -0.061 local terms energy: -81.140478 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -236.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.813039 (E_RNA) where: Base-Base interactions energy: -150.903 where: short stacking energy: -61.048 Base-Backbone interact. energy: -1.465 local terms energy: -84.445100 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -230.200600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.200600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.232423 (E_RNA) where: Base-Base interactions energy: -154.588 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.335 local terms energy: -75.309213 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -234.880400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.880400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.932886 (E_RNA) where: Base-Base interactions energy: -155.912 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.367 local terms energy: -78.653828 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -235.577770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.577770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.704513 (E_RNA) where: Base-Base interactions energy: -161.613 where: short stacking energy: -73.061 Base-Backbone interact. energy: 0.027 local terms energy: -74.117650 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -21.764 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -220.361128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.361128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.474896 (E_RNA) where: Base-Base interactions energy: -146.324 where: short stacking energy: -59.062 Base-Backbone interact. energy: -0.460 local terms energy: -73.691111 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -225.211340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.211340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537854 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -63.306 Base-Backbone interact. energy: 0.116 local terms energy: -68.272116 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -213.239913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.239913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983491 (E_RNA) where: Base-Base interactions energy: -151.549 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.075 local terms energy: -62.360101 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -210.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.396433 (E_RNA) where: Base-Base interactions energy: -143.947 where: short stacking energy: -60.467 Base-Backbone interact. energy: -0.128 local terms energy: -66.320649 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -244.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.924232 (E_RNA) where: Base-Base interactions energy: -169.159 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.041 local terms energy: -75.724167 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -251.809470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.809470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.933112 (E_RNA) where: Base-Base interactions energy: -177.310 where: short stacking energy: -71.533 Base-Backbone interact. energy: -1.023 local terms energy: -73.600175 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -239.391074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.526374 (E_RNA) where: Base-Base interactions energy: -161.215 where: short stacking energy: -56.839 Base-Backbone interact. energy: -0.239 local terms energy: -78.073102 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -235.927514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.927514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.035801 (E_RNA) where: Base-Base interactions energy: -162.172 where: short stacking energy: -64.501 Base-Backbone interact. energy: -0.433 local terms energy: -73.431149 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -9.512 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -22.458 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -225.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.841980 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -60.660 Base-Backbone interact. energy: -0.035 local terms energy: -71.890127 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -18.048 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -228.970548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.970548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.274296 (E_RNA) where: Base-Base interactions energy: -152.672 where: short stacking energy: -58.026 Base-Backbone interact. energy: -0.002 local terms energy: -76.600484 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -221.904096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.904096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.050278 (E_RNA) where: Base-Base interactions energy: -147.226 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.001 local terms energy: -74.823563 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -227.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.687101 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -67.013 Base-Backbone interact. energy: -0.093 local terms energy: -63.690118 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -226.194022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.194022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.345055 (E_RNA) where: Base-Base interactions energy: -153.333 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.019 local terms energy: -72.992270 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -219.982291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.982291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.170703 (E_RNA) where: Base-Base interactions energy: -154.672 where: short stacking energy: -63.577 Base-Backbone interact. energy: -0.105 local terms energy: -65.393788 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -244.157021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.157021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.216414 (E_RNA) where: Base-Base interactions energy: -169.788 where: short stacking energy: -67.028 Base-Backbone interact. energy: 0.436 local terms energy: -74.864138 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.721 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -242.909308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.909308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.925912 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.003 local terms energy: -76.878045 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -245.190272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.190272 (E_RNA) where: Base-Base interactions energy: -177.122 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.173 local terms energy: -67.895083 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -236.170712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.170712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.307560 (E_RNA) where: Base-Base interactions energy: -166.936 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.071 local terms energy: -69.300566 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -226.209967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.209967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.399636 (E_RNA) where: Base-Base interactions energy: -152.050 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.090 local terms energy: -74.259790 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -219.531105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.531105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.042077 (E_RNA) where: Base-Base interactions energy: -153.982 where: short stacking energy: -57.706 Base-Backbone interact. energy: -0.002 local terms energy: -66.057470 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -221.039823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.039823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.325440 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -60.108 Base-Backbone interact. energy: 0.396 local terms energy: -70.689030 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -225.048708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.048708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.048708 (E_RNA) where: Base-Base interactions energy: -158.712 where: short stacking energy: -60.481 Base-Backbone interact. energy: 0.897 local terms energy: -67.233255 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -211.892478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.892478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948964 (E_RNA) where: Base-Base interactions energy: -142.146 where: short stacking energy: -55.973 Base-Backbone interact. energy: -0.110 local terms energy: -69.693540 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -214.871331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.871331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.039206 (E_RNA) where: Base-Base interactions energy: -151.601 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.050 local terms energy: -63.388014 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -250.830778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.830778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.879280 (E_RNA) where: Base-Base interactions energy: -177.001 where: short stacking energy: -69.018 Base-Backbone interact. energy: -0.086 local terms energy: -73.792949 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -239.096555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.096555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.220905 (E_RNA) where: Base-Base interactions energy: -169.539 where: short stacking energy: -66.157 Base-Backbone interact. energy: 0.329 local terms energy: -70.010609 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -242.414658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.414658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.470235 (E_RNA) where: Base-Base interactions energy: -177.378 where: short stacking energy: -66.629 Base-Backbone interact. energy: -0.198 local terms energy: -64.893572 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -239.293897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421803 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -63.250 Base-Backbone interact. energy: -0.082 local terms energy: -74.301895 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -236.404057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.414863 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.002 local terms energy: -73.711213 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -9.145 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -222.562231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.562231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660380 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -70.286 Base-Backbone interact. energy: -0.040 local terms energy: -68.766048 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -221.291329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.291329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408802 (E_RNA) where: Base-Base interactions energy: -164.265 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.049 local terms energy: -57.094161 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -204.522765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.657408 (E_RNA) where: Base-Base interactions energy: -146.619 where: short stacking energy: -54.868 Base-Backbone interact. energy: -0.113 local terms energy: -57.925191 where: bonds (distance) C4'-P energy: -8.663 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -213.183516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.183516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.552826 (E_RNA) where: Base-Base interactions energy: -157.819 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.188 local terms energy: -55.546021 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -10.269 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -209.764181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.764181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.910329 (E_RNA) where: Base-Base interactions energy: -152.970 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.973 local terms energy: -55.967148 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -5.683 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -250.838027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.838027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.079372 (E_RNA) where: Base-Base interactions energy: -175.006 where: short stacking energy: -65.969 Base-Backbone interact. energy: -0.035 local terms energy: -76.038864 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -21.098 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -246.808192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.808192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.974274 (E_RNA) where: Base-Base interactions energy: -177.974 where: short stacking energy: -64.309 Base-Backbone interact. energy: -0.006 local terms energy: -68.994246 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -242.326129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.326129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.396555 (E_RNA) where: Base-Base interactions energy: -177.291 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.003 local terms energy: -65.102719 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -241.281125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.281125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.330528 (E_RNA) where: Base-Base interactions energy: -168.706 where: short stacking energy: -69.529 Base-Backbone interact. energy: -0.079 local terms energy: -72.545945 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -233.270159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.270159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.391892 (E_RNA) where: Base-Base interactions energy: -153.339 where: short stacking energy: -65.937 Base-Backbone interact. energy: -0.150 local terms energy: -79.902418 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -234.234856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.234856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.368858 (E_RNA) where: Base-Base interactions energy: -164.379 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.041 local terms energy: -69.949143 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -216.809015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.809015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.948063 (E_RNA) where: Base-Base interactions energy: -139.710 where: short stacking energy: -62.446 Base-Backbone interact. energy: -0.001 local terms energy: -77.237115 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -227.791819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.791819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.849318 (E_RNA) where: Base-Base interactions energy: -155.603 where: short stacking energy: -56.380 Base-Backbone interact. energy: 0.600 local terms energy: -72.845982 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -212.032229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.321443 (E_RNA) where: Base-Base interactions energy: -146.483 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.006 local terms energy: -65.832047 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -207.300300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.300300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341050 (E_RNA) where: Base-Base interactions energy: -148.447 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.126 local terms energy: -58.768622 where: bonds (distance) C4'-P energy: -10.531 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -255.258697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.258697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.700346 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.012 local terms energy: -75.959578 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -252.217370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.217370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.347337 (E_RNA) where: Base-Base interactions energy: -173.986 where: short stacking energy: -68.294 Base-Backbone interact. energy: -0.088 local terms energy: -78.272660 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -235.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.151009 (E_RNA) where: Base-Base interactions energy: -158.292 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.412 local terms energy: -77.446985 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -238.924145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.924145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.065539 (E_RNA) where: Base-Base interactions energy: -167.611 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.016 local terms energy: -71.439209 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -224.132011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.132011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.394068 (E_RNA) where: Base-Base interactions energy: -153.971 where: short stacking energy: -60.271 Base-Backbone interact. energy: -0.057 local terms energy: -70.366048 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -228.137618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.137618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900152 (E_RNA) where: Base-Base interactions energy: -158.132 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.201 local terms energy: -70.566521 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -230.413914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.442508 (E_RNA) where: Base-Base interactions energy: -168.684 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.094 local terms energy: -61.664067 where: bonds (distance) C4'-P energy: -6.542 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -218.798810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.402476 (E_RNA) where: Base-Base interactions energy: -148.483 where: short stacking energy: -63.412 Base-Backbone interact. energy: -0.017 local terms energy: -70.902180 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -207.884393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.884393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.983140 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.097 local terms energy: -60.595071 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -6.695 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -177.505237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.505237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.726730 (E_RNA) where: Base-Base interactions energy: -124.734 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.023 local terms energy: -52.970048 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -251.830050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.830050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.910037 (E_RNA) where: Base-Base interactions energy: -178.675 where: short stacking energy: -66.805 Base-Backbone interact. energy: -0.053 local terms energy: -73.182742 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -14.187 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -246.624006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.624006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.636874 (E_RNA) where: Base-Base interactions energy: -172.416 where: short stacking energy: -64.692 Base-Backbone interact. energy: -0.110 local terms energy: -74.111266 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -245.769392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.787599 (E_RNA) where: Base-Base interactions energy: -176.990 where: short stacking energy: -69.947 Base-Backbone interact. energy: 0.412 local terms energy: -69.209994 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -231.380296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.380296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.907072 (E_RNA) where: Base-Base interactions energy: -160.884 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.068 local terms energy: -70.954974 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -235.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.500612 (E_RNA) where: Base-Base interactions energy: -164.769 where: short stacking energy: -62.047 Base-Backbone interact. energy: -0.031 local terms energy: -70.701002 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -233.214982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.214982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.289058 (E_RNA) where: Base-Base interactions energy: -152.113 where: short stacking energy: -63.653 Base-Backbone interact. energy: -0.006 local terms energy: -81.170926 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -222.572862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.639741 (E_RNA) where: Base-Base interactions energy: -149.957 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.003 local terms energy: -72.680518 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -214.321810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.321810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.381326 (E_RNA) where: Base-Base interactions energy: -146.388 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.013 local terms energy: -67.981139 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -212.570315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.646364 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -58.765 Base-Backbone interact. energy: -0.004 local terms energy: -64.885481 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -150.473260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.473260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.332502 (E_RNA) where: Base-Base interactions energy: -104.393 where: short stacking energy: -37.237 Base-Backbone interact. energy: -0.079 local terms energy: -49.860114 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 3.859 (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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -242.663796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.663796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.833153 (E_RNA) where: Base-Base interactions energy: -167.214 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.743 local terms energy: -74.876067 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -240.542817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.542817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.648876 (E_RNA) where: Base-Base interactions energy: -160.745 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.034 local terms energy: -79.869319 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -236.251786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.323189 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.230 local terms energy: -72.078486 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -19.889 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -231.367122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.367122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.683496 (E_RNA) where: Base-Base interactions energy: -156.281 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.096 local terms energy: -75.306585 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -234.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.418032 (E_RNA) where: Base-Base interactions energy: -157.437 where: short stacking energy: -60.054 Base-Backbone interact. energy: -1.566 local terms energy: -75.414298 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -227.596950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987689 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -63.401 Base-Backbone interact. energy: 0.414 local terms energy: -66.944791 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -217.295287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.295287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.563806 (E_RNA) where: Base-Base interactions energy: -162.704 where: short stacking energy: -63.120 Base-Backbone interact. energy: -0.083 local terms energy: -54.777175 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -4.682 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -217.368660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545328 (E_RNA) where: Base-Base interactions energy: -151.763 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.144 local terms energy: -65.638212 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -220.327493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.433460 (E_RNA) where: Base-Base interactions energy: -146.260 where: short stacking energy: -63.085 Base-Backbone interact. energy: -0.986 local terms energy: -73.187931 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -10.834 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -157.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.786705 (E_RNA) where: Base-Base interactions energy: -112.389 where: short stacking energy: -34.065 Base-Backbone interact. energy: 0.325 local terms energy: -45.722711 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -243.972169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.972169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.021344 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.041 local terms energy: -79.748138 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -242.589372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.589372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.690809 (E_RNA) where: Base-Base interactions energy: -169.642 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.010 local terms energy: -73.039521 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -18.479 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -237.272191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.272191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.318134 (E_RNA) where: Base-Base interactions energy: -155.578 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.076 local terms energy: -81.663814 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -235.413485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.413485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.563915 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -62.791 Base-Backbone interact. energy: -0.640 local terms energy: -74.030222 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -233.867947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.867947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.257725 (E_RNA) where: Base-Base interactions energy: -155.025 where: short stacking energy: -70.125 Base-Backbone interact. energy: -0.008 local terms energy: -79.224762 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -23.418 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -225.069092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.069092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.254570 (E_RNA) where: Base-Base interactions energy: -151.723 where: short stacking energy: -52.813 Base-Backbone interact. energy: -0.189 local terms energy: -73.343105 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -223.369078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426765 (E_RNA) where: Base-Base interactions energy: -159.359 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.232 local terms energy: -63.835443 where: bonds (distance) C4'-P energy: -11.295 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -216.652961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.652961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.758063 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.086 local terms energy: -64.466613 where: bonds (distance) C4'-P energy: -7.831 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -216.483373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.483373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.631820 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -61.794 Base-Backbone interact. energy: -0.169 local terms energy: -67.019731 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -2.316 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -192.244523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.244523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.358322 (E_RNA) where: Base-Base interactions energy: -136.471 where: short stacking energy: -45.630 Base-Backbone interact. energy: 0.146 local terms energy: -56.034021 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -244.842428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.955314 (E_RNA) where: Base-Base interactions energy: -165.842 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.007 local terms energy: -79.106534 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -243.042562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.042562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.064342 (E_RNA) where: Base-Base interactions energy: -170.794 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.695 local terms energy: -71.575370 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -236.007209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.007209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.183426 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.011 local terms energy: -74.915768 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -235.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.361757 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -58.678 Base-Backbone interact. energy: 0.208 local terms energy: -71.956565 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -223.349936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.349936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.976481 (E_RNA) where: Base-Base interactions energy: -154.500 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.258 local terms energy: -69.219098 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -231.354183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.354183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.472253 (E_RNA) where: Base-Base interactions energy: -156.974 where: short stacking energy: -64.299 Base-Backbone interact. energy: -0.048 local terms energy: -74.450595 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -224.833656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.833656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.910308 (E_RNA) where: Base-Base interactions energy: -159.056 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.140 local terms energy: -65.714593 where: bonds (distance) C4'-P energy: -10.728 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -217.784626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.784626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.924160 (E_RNA) where: Base-Base interactions energy: -153.852 where: short stacking energy: -61.870 Base-Backbone interact. energy: 0.313 local terms energy: -64.385871 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -213.272611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.272611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.843830 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -58.646 Base-Backbone interact. energy: -0.265 local terms energy: -65.899729 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -204.852692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.852692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.632711 (E_RNA) where: Base-Base interactions energy: -151.335 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.003 local terms energy: -54.294798 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -0.957 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -248.041534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.041534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.100272 (E_RNA) where: Base-Base interactions energy: -165.853 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.023 local terms energy: -82.224219 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -244.064955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.064955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.323587 (E_RNA) where: Base-Base interactions energy: -165.385 where: short stacking energy: -68.044 Base-Backbone interact. energy: -0.071 local terms energy: -78.867771 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -22.047 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -237.746759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.746759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.778059 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -65.188 Base-Backbone interact. energy: 1.564 local terms energy: -70.185586 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -226.184915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.184915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.412512 (E_RNA) where: Base-Base interactions energy: -156.569 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.050 local terms energy: -69.793731 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -232.930025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.930025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.348510 (E_RNA) where: Base-Base interactions energy: -175.757 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.159 local terms energy: -57.432254 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -222.900784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.900784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.067211 (E_RNA) where: Base-Base interactions energy: -156.463 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.089 local terms energy: -66.514831 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -220.478651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.478651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788256 (E_RNA) where: Base-Base interactions energy: -150.698 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.025 local terms energy: -70.064927 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -228.407787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.833212 (E_RNA) where: Base-Base interactions energy: -154.704 where: short stacking energy: -66.987 Base-Backbone interact. energy: -0.149 local terms energy: -73.980250 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -214.436107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.611417 (E_RNA) where: Base-Base interactions energy: -145.140 where: short stacking energy: -58.486 Base-Backbone interact. energy: -0.017 local terms energy: -69.453784 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -207.144791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.144791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549537 (E_RNA) where: Base-Base interactions energy: -148.113 where: short stacking energy: -56.183 Base-Backbone interact. energy: 0.359 local terms energy: -59.795680 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -246.519849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.519849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.620491 (E_RNA) where: Base-Base interactions energy: -170.358 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.005 local terms energy: -76.256570 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -246.514476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.514476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.525180 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -66.927 Base-Backbone interact. energy: -0.485 local terms energy: -75.823183 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: -17.158 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -243.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062665 (E_RNA) where: Base-Base interactions energy: -164.922 where: short stacking energy: -67.901 Base-Backbone interact. energy: 0.864 local terms energy: -80.004674 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -233.692207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.718590 (E_RNA) where: Base-Base interactions energy: -169.343 where: short stacking energy: -61.173 Base-Backbone interact. energy: 0.177 local terms energy: -64.552667 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -228.756200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.756200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.871910 (E_RNA) where: Base-Base interactions energy: -155.813 where: short stacking energy: -57.752 Base-Backbone interact. energy: -0.041 local terms energy: -73.017735 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -228.722743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.722743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.819204 (E_RNA) where: Base-Base interactions energy: -155.866 where: short stacking energy: -60.376 Base-Backbone interact. energy: 0.277 local terms energy: -73.230513 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -222.630517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725803 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.000 local terms energy: -72.074844 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -218.441689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.473241 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.020 local terms energy: -66.347366 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -207.434785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.434785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.486871 (E_RNA) where: Base-Base interactions energy: -141.502 where: short stacking energy: -54.251 Base-Backbone interact. energy: -0.015 local terms energy: -65.969796 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -220.019271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.019271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.038800 (E_RNA) where: Base-Base interactions energy: -154.819 where: short stacking energy: -57.629 Base-Backbone interact. energy: -0.016 local terms energy: -65.204694 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -256.262758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.262758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.394946 (E_RNA) where: Base-Base interactions energy: -178.910 where: short stacking energy: -65.285 Base-Backbone interact. energy: -0.007 local terms energy: -77.477508 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -244.818114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.818114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.605564 (E_RNA) where: Base-Base interactions energy: -178.603 where: short stacking energy: -66.206 Base-Backbone interact. energy: 0.253 local terms energy: -67.255371 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -9.257 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -240.752764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.752764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.831533 (E_RNA) where: Base-Base interactions energy: -167.461 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.974 local terms energy: -72.396072 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -233.335791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.335791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.353325 (E_RNA) where: Base-Base interactions energy: -166.581 where: short stacking energy: -63.808 Base-Backbone interact. energy: -0.641 local terms energy: -66.131408 where: bonds (distance) C4'-P energy: -6.539 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -228.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.468326 (E_RNA) where: Base-Base interactions energy: -158.376 where: short stacking energy: -60.744 Base-Backbone interact. energy: -0.065 local terms energy: -70.027417 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -229.708413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.708413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.959595 (E_RNA) where: Base-Base interactions energy: -161.651 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.395 local terms energy: -67.913727 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -219.994593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.994593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.305072 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.120 local terms energy: -72.197192 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -18.639 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -219.428613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.428613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.522847 (E_RNA) where: Base-Base interactions energy: -149.380 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.202 local terms energy: -69.940638 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -223.415842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.415842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.271623 (E_RNA) where: Base-Base interactions energy: -153.121 where: short stacking energy: -64.266 Base-Backbone interact. energy: 1.461 local terms energy: -73.611872 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -211.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897358 (E_RNA) where: Base-Base interactions energy: -142.785 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.004 local terms energy: -69.107796 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -256.177993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.177993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.195803 (E_RNA) where: Base-Base interactions energy: -179.827 where: short stacking energy: -78.464 Base-Backbone interact. energy: 0.152 local terms energy: -76.520282 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -244.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.340790 (E_RNA) where: Base-Base interactions energy: -173.406 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.012 local terms energy: -70.923194 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -18.135 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -241.006911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.006911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.364333 (E_RNA) where: Base-Base interactions energy: -166.833 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.687 local terms energy: -73.845046 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -238.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689012 (E_RNA) where: Base-Base interactions energy: -170.867 where: short stacking energy: -68.269 Base-Backbone interact. energy: 1.836 local terms energy: -69.657147 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -17.709 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -227.179422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.179422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.481654 (E_RNA) where: Base-Base interactions energy: -156.778 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.104 local terms energy: -70.598878 where: bonds (distance) C4'-P energy: -5.185 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -227.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135219 (E_RNA) where: Base-Base interactions energy: -163.451 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.602 local terms energy: -63.082214 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -233.700192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.700192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786255 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -66.226 Base-Backbone interact. energy: -0.101 local terms energy: -76.606976 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -223.110994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.110994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.110994 (E_RNA) where: Base-Base interactions energy: -159.911 where: short stacking energy: -66.844 Base-Backbone interact. energy: -0.057 local terms energy: -63.143217 where: bonds (distance) C4'-P energy: -10.127 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -220.497796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.497796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573182 (E_RNA) where: Base-Base interactions energy: -153.842 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.085 local terms energy: -66.646454 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -215.849302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.849302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.173185 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -58.421 Base-Backbone interact. energy: -0.082 local terms energy: -67.174568 where: bonds (distance) C4'-P energy: -7.685 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -252.408177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.408177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.489255 (E_RNA) where: Base-Base interactions energy: -180.730 where: short stacking energy: -67.717 Base-Backbone interact. energy: -0.007 local terms energy: -71.752090 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -241.389351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.389351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.613402 (E_RNA) where: Base-Base interactions energy: -172.957 where: short stacking energy: -58.524 Base-Backbone interact. energy: -0.148 local terms energy: -68.509265 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -239.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613565 (E_RNA) where: Base-Base interactions energy: -163.982 where: short stacking energy: -60.141 Base-Backbone interact. energy: -0.128 local terms energy: -75.503284 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -232.484109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.484109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.485123 (E_RNA) where: Base-Base interactions energy: -162.022 where: short stacking energy: -68.099 Base-Backbone interact. energy: 0.004 local terms energy: -70.466677 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -9.639 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -234.469336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.469336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.492371 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.006 local terms energy: -66.091882 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -233.622298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717752 (E_RNA) where: Base-Base interactions energy: -168.499 where: short stacking energy: -59.634 Base-Backbone interact. energy: 0.247 local terms energy: -65.465611 where: bonds (distance) C4'-P energy: -7.732 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -219.801817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.801817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.912143 (E_RNA) where: Base-Base interactions energy: -151.701 where: short stacking energy: -63.200 Base-Backbone interact. energy: -0.040 local terms energy: -68.170684 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -216.886564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.886564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.989732 (E_RNA) where: Base-Base interactions energy: -151.508 where: short stacking energy: -58.204 Base-Backbone interact. energy: -0.692 local terms energy: -64.790225 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -214.710850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.710850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737013 (E_RNA) where: Base-Base interactions energy: -147.088 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.037 local terms energy: -67.612266 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -205.802160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.802160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.082681 (E_RNA) where: Base-Base interactions energy: -136.067 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.013 local terms energy: -70.003005 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -250.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.446799 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.006 local terms energy: -77.242168 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -245.219077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.219077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.268360 (E_RNA) where: Base-Base interactions energy: -165.158 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.427 local terms energy: -79.683747 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -250.003072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.003072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.587930 (E_RNA) where: Base-Base interactions energy: -176.013 where: short stacking energy: -65.942 Base-Backbone interact. energy: 0.443 local terms energy: -75.017457 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -11.180 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -240.388634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.388634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.407907 (E_RNA) where: Base-Base interactions energy: -174.906 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.010 local terms energy: -65.492009 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -229.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.821690 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.002 local terms energy: -75.496413 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -229.722855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.722855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.722855 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.161 local terms energy: -65.352877 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -228.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.330939 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.014 local terms energy: -74.046672 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -24.070 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -220.642292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.642292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.733695 (E_RNA) where: Base-Base interactions energy: -156.138 where: short stacking energy: -66.747 Base-Backbone interact. energy: -0.001 local terms energy: -64.594364 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -222.919937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.919937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.392130 (E_RNA) where: Base-Base interactions energy: -149.969 where: short stacking energy: -54.891 Base-Backbone interact. energy: -0.003 local terms energy: -73.420929 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -215.484310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.682361 (E_RNA) where: Base-Base interactions energy: -149.462 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.005 local terms energy: -66.215040 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -12.500 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -251.177200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.177200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.216355 (E_RNA) where: Base-Base interactions energy: -180.991 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.022 local terms energy: -70.203507 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -239.256028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.256028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.360323 (E_RNA) where: Base-Base interactions energy: -164.841 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.011 local terms energy: -74.507776 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -236.133375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.195663 (E_RNA) where: Base-Base interactions energy: -162.872 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.001 local terms energy: -73.322397 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -232.758229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.758229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.869627 (E_RNA) where: Base-Base interactions energy: -161.157 where: short stacking energy: -66.402 Base-Backbone interact. energy: -0.077 local terms energy: -71.635858 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -235.010717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.010717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.229096 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.279 local terms energy: -70.378004 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -10.693 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -227.045840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.159251 (E_RNA) where: Base-Base interactions energy: -154.473 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.002 local terms energy: -72.684939 where: bonds (distance) C4'-P energy: -8.999 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -220.948739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.948739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.111577 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -56.918 Base-Backbone interact. energy: -0.044 local terms energy: -71.760423 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -223.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393016 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -61.923 Base-Backbone interact. energy: -0.051 local terms energy: -69.497753 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -17.769 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -216.094363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.161558 (E_RNA) where: Base-Base interactions energy: -146.040 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.012 local terms energy: -70.109752 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -215.340555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.340555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.558246 (E_RNA) where: Base-Base interactions energy: -145.100 where: short stacking energy: -62.260 Base-Backbone interact. energy: 0.263 local terms energy: -70.721182 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -243.300531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.394054 (E_RNA) where: Base-Base interactions energy: -162.676 where: short stacking energy: -72.199 Base-Backbone interact. energy: -0.038 local terms energy: -80.680381 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -246.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.232466 (E_RNA) where: Base-Base interactions energy: -175.499 where: short stacking energy: -57.652 Base-Backbone interact. energy: -0.086 local terms energy: -71.647740 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -230.384988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.419042 (E_RNA) where: Base-Base interactions energy: -153.085 where: short stacking energy: -63.061 Base-Backbone interact. energy: -0.158 local terms energy: -77.175779 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -240.168484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.168484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.414798 (E_RNA) where: Base-Base interactions energy: -169.517 where: short stacking energy: -61.376 Base-Backbone interact. energy: -0.169 local terms energy: -70.729022 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -232.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.015900 (E_RNA) where: Base-Base interactions energy: -157.622 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.007 local terms energy: -74.387090 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -226.184980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.184980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.209239 (E_RNA) where: Base-Base interactions energy: -150.246 where: short stacking energy: -60.696 Base-Backbone interact. energy: 0.004 local terms energy: -75.966671 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -219.764312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.764312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.938406 (E_RNA) where: Base-Base interactions energy: -162.769 where: short stacking energy: -51.236 Base-Backbone interact. energy: -0.201 local terms energy: -56.968265 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -218.038317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.038317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.095614 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -58.111 Base-Backbone interact. energy: -0.004 local terms energy: -61.202263 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -8.679 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -217.651539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.651539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.808676 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.087 local terms energy: -64.682732 where: bonds (distance) C4'-P energy: -8.301 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -17.956 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -209.229673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.548460 (E_RNA) where: Base-Base interactions energy: -143.220 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.090 local terms energy: -66.238240 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -247.453777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.453777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.550163 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.252 local terms energy: -81.900307 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -239.977181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.977181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.176983 (E_RNA) where: Base-Base interactions energy: -165.177 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.073 local terms energy: -74.927506 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -241.199420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.199420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.329188 (E_RNA) where: Base-Base interactions energy: -174.130 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.003 local terms energy: -67.196542 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -227.770607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.066851 (E_RNA) where: Base-Base interactions energy: -157.736 where: short stacking energy: -54.644 Base-Backbone interact. energy: -0.693 local terms energy: -69.638652 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -220.911744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.911744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.978328 (E_RNA) where: Base-Base interactions energy: -154.569 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.143 local terms energy: -66.267092 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -228.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452764 (E_RNA) where: Base-Base interactions energy: -160.222 where: short stacking energy: -55.426 Base-Backbone interact. energy: 0.378 local terms energy: -69.608173 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -222.740703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.740703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.103898 (E_RNA) where: Base-Base interactions energy: -158.011 where: short stacking energy: -63.774 Base-Backbone interact. energy: -0.002 local terms energy: -65.090681 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -217.846537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.846537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.040391 (E_RNA) where: Base-Base interactions energy: -160.993 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.071 local terms energy: -56.975856 where: bonds (distance) C4'-P energy: -9.150 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -202.841839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.932649 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.103 local terms energy: -70.785699 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -209.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.733388 (E_RNA) where: Base-Base interactions energy: -149.680 where: short stacking energy: -57.798 Base-Backbone interact. energy: -0.566 local terms energy: -59.487808 where: bonds (distance) C4'-P energy: -8.884 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -248.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.006020 (E_RNA) where: Base-Base interactions energy: -169.290 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.095 local terms energy: -79.620710 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -240.857700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.857700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908916 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.108 local terms energy: -71.891677 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -239.288963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.288963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.529997 (E_RNA) where: Base-Base interactions energy: -160.985 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.036 local terms energy: -78.508361 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -235.923701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.923701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.009762 (E_RNA) where: Base-Base interactions energy: -158.935 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.031 local terms energy: -77.043915 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -230.184820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.184820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.283000 (E_RNA) where: Base-Base interactions energy: -167.693 where: short stacking energy: -63.653 Base-Backbone interact. energy: 0.324 local terms energy: -62.914473 where: bonds (distance) C4'-P energy: -7.076 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -229.225273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.225273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.250926 (E_RNA) where: Base-Base interactions energy: -150.022 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.093 local terms energy: -79.135615 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -218.177310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.177310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.310425 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.000 local terms energy: -66.498442 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -213.506947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.506947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685982 (E_RNA) where: Base-Base interactions energy: -149.666 where: short stacking energy: -58.564 Base-Backbone interact. energy: -0.001 local terms energy: -64.019381 where: bonds (distance) C4'-P energy: -9.478 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -212.212010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.212010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.340683 (E_RNA) where: Base-Base interactions energy: -149.195 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.136 local terms energy: -63.009647 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -195.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.838108 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -46.897 Base-Backbone interact. energy: -0.291 local terms energy: -54.995995 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -241.990230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.990230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.990230 (E_RNA) where: Base-Base interactions energy: -164.664 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.385 local terms energy: -76.940853 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -244.661462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.661462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.823029 (E_RNA) where: Base-Base interactions energy: -167.028 where: short stacking energy: -72.258 Base-Backbone interact. energy: -0.008 local terms energy: -77.786891 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.022 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -241.761535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.761535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.136751 (E_RNA) where: Base-Base interactions energy: -161.633 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.095 local terms energy: -80.408668 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -234.776566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.776566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.930711 (E_RNA) where: Base-Base interactions energy: -161.235 where: short stacking energy: -65.318 Base-Backbone interact. energy: -0.139 local terms energy: -73.557355 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -21.296 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -236.204146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.204146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.261807 (E_RNA) where: Base-Base interactions energy: -164.881 where: short stacking energy: -69.951 Base-Backbone interact. energy: -0.102 local terms energy: -71.278651 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -2.977 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -227.509855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.509855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.619264 (E_RNA) where: Base-Base interactions energy: -148.700 where: short stacking energy: -55.002 Base-Backbone interact. energy: -0.285 local terms energy: -78.633648 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -221.245141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.245141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.414116 (E_RNA) where: Base-Base interactions energy: -150.230 where: short stacking energy: -59.623 Base-Backbone interact. energy: -0.059 local terms energy: -71.125185 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -223.875666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.875666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.174303 (E_RNA) where: Base-Base interactions energy: -150.489 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.140 local terms energy: -73.545163 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -211.537204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.537204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.689039 (E_RNA) where: Base-Base interactions energy: -147.309 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.202 local terms energy: -64.177379 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -208.649593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.649593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.804522 (E_RNA) where: Base-Base interactions energy: -147.605 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.000 local terms energy: -61.199863 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -241.884485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.884485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071661 (E_RNA) where: Base-Base interactions energy: -162.082 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.715 local terms energy: -79.273993 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -255.082999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.082999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.129396 (E_RNA) where: Base-Base interactions energy: -175.887 where: short stacking energy: -67.982 Base-Backbone interact. energy: -0.116 local terms energy: -79.125628 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -19.248 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -236.828084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.828084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880523 (E_RNA) where: Base-Base interactions energy: -166.762 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.261 local terms energy: -69.856911 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -6.843 tors. eta vs tors. theta energy: -17.067 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -236.572683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.572683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.610104 (E_RNA) where: Base-Base interactions energy: -159.168 where: short stacking energy: -69.271 Base-Backbone interact. energy: -0.005 local terms energy: -77.436792 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -234.533321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.533321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.558866 (E_RNA) where: Base-Base interactions energy: -155.836 where: short stacking energy: -67.931 Base-Backbone interact. energy: -0.016 local terms energy: -78.706882 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -232.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.959006 (E_RNA) where: Base-Base interactions energy: -158.005 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.002 local terms energy: -74.952260 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -221.630185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.757580 (E_RNA) where: Base-Base interactions energy: -148.494 where: short stacking energy: -54.128 Base-Backbone interact. energy: -0.008 local terms energy: -73.255714 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -225.744567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.744567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117761 (E_RNA) where: Base-Base interactions energy: -161.274 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.111 local terms energy: -64.732726 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -223.586620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.586620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.616988 (E_RNA) where: Base-Base interactions energy: -155.280 where: short stacking energy: -61.399 Base-Backbone interact. energy: -0.030 local terms energy: -68.306835 where: bonds (distance) C4'-P energy: -7.192 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -211.050550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.136957 (E_RNA) where: Base-Base interactions energy: -140.917 where: short stacking energy: -55.707 Base-Backbone interact. energy: -1.429 local terms energy: -68.791043 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -241.107580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.107580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.164501 (E_RNA) where: Base-Base interactions energy: -173.366 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.003 local terms energy: -67.795562 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -233.526649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.526649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.526649 (E_RNA) where: Base-Base interactions energy: -156.626 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.066 local terms energy: -76.833837 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -237.776052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.776052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.820957 (E_RNA) where: Base-Base interactions energy: -167.428 where: short stacking energy: -61.743 Base-Backbone interact. energy: -0.161 local terms energy: -70.231808 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -234.423543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.423543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.423543 (E_RNA) where: Base-Base interactions energy: -160.031 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.006 local terms energy: -74.386866 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -226.602408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.602408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.719083 (E_RNA) where: Base-Base interactions energy: -154.312 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.042 local terms energy: -72.365836 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -219.998808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.998808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.328905 (E_RNA) where: Base-Base interactions energy: -152.452 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.021 local terms energy: -67.856000 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -227.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.288526 (E_RNA) where: Base-Base interactions energy: -156.743 where: short stacking energy: -57.431 Base-Backbone interact. energy: -0.066 local terms energy: -70.480079 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -216.962129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.962129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.057391 (E_RNA) where: Base-Base interactions energy: -151.311 where: short stacking energy: -62.231 Base-Backbone interact. energy: -0.103 local terms energy: -65.642877 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -6.226 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -217.772134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.772134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.969833 (E_RNA) where: Base-Base interactions energy: -149.653 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.130 local terms energy: -68.187667 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -12.900 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -213.576978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.707744 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -54.105 Base-Backbone interact. energy: 2.192 local terms energy: -70.621140 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -15.357 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -241.494897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.685711 (E_RNA) where: Base-Base interactions energy: -161.498 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.015 local terms energy: -80.172836 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -242.081905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.081905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.184074 (E_RNA) where: Base-Base interactions energy: -163.104 where: short stacking energy: -71.409 Base-Backbone interact. energy: -0.025 local terms energy: -79.055101 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -242.823727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.823727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888635 (E_RNA) where: Base-Base interactions energy: -168.216 where: short stacking energy: -66.639 Base-Backbone interact. energy: -0.011 local terms energy: -74.661930 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -242.171698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.171698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.226437 (E_RNA) where: Base-Base interactions energy: -166.954 where: short stacking energy: -60.212 Base-Backbone interact. energy: -0.079 local terms energy: -75.193431 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -18.805 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -229.164002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.258942 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -66.451 Base-Backbone interact. energy: -0.607 local terms energy: -76.563387 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -20.543 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -223.738571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.984329 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -66.064 Base-Backbone interact. energy: -0.025 local terms energy: -68.782624 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -221.522937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.522937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.591889 (E_RNA) where: Base-Base interactions energy: -149.299 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.111 local terms energy: -72.182221 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -218.571024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.571024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.651319 (E_RNA) where: Base-Base interactions energy: -158.614 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.102 local terms energy: -59.936222 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -10.110 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -216.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.651415 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.050 local terms energy: -74.074842 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -204.504947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.957233 (E_RNA) where: Base-Base interactions energy: -137.290 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.092 local terms energy: -67.575142 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -243.247390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.247390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.259467 (E_RNA) where: Base-Base interactions energy: -176.204 where: short stacking energy: -74.092 Base-Backbone interact. energy: -0.350 local terms energy: -66.705502 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -246.020662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.020662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.263173 (E_RNA) where: Base-Base interactions energy: -170.623 where: short stacking energy: -68.573 Base-Backbone interact. energy: -0.675 local terms energy: -74.964736 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -241.358611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.358611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.360018 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.001 local terms energy: -77.214930 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -233.657252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.657252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.682573 (E_RNA) where: Base-Base interactions energy: -157.967 where: short stacking energy: -67.909 Base-Backbone interact. energy: -0.016 local terms energy: -75.699286 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -241.087797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.193328 (E_RNA) where: Base-Base interactions energy: -162.702 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.144 local terms energy: -78.347301 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -19.665 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -229.087436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.087436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.154846 (E_RNA) where: Base-Base interactions energy: -159.359 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.025 local terms energy: -69.771614 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -234.063600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.063600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.225474 (E_RNA) where: Base-Base interactions energy: -163.509 where: short stacking energy: -61.337 Base-Backbone interact. energy: 1.233 local terms energy: -71.949916 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -229.408983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.408983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.447743 (E_RNA) where: Base-Base interactions energy: -163.581 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.014 local terms energy: -65.852970 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -17.462 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -220.451115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.451115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.734596 (E_RNA) where: Base-Base interactions energy: -154.005 where: short stacking energy: -61.861 Base-Backbone interact. energy: -0.437 local terms energy: -66.292224 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -209.922254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.922254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.012945 (E_RNA) where: Base-Base interactions energy: -148.071 where: short stacking energy: -61.914 Base-Backbone interact. energy: -0.004 local terms energy: -61.937773 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -244.921301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.921301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921301 (E_RNA) where: Base-Base interactions energy: -169.670 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.872 local terms energy: -74.379874 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -234.475779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.475779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.706531 (E_RNA) where: Base-Base interactions energy: -161.685 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.068 local terms energy: -72.953522 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -22.774 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -239.898433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.898433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.061730 (E_RNA) where: Base-Base interactions energy: -172.460 where: short stacking energy: -68.386 Base-Backbone interact. energy: -0.009 local terms energy: -67.593035 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -20.392 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -234.895492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.127477 (E_RNA) where: Base-Base interactions energy: -163.278 where: short stacking energy: -70.607 Base-Backbone interact. energy: 3.247 local terms energy: -75.096563 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -233.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441578 (E_RNA) where: Base-Base interactions energy: -154.345 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.149 local terms energy: -78.947487 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -20.725 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -229.289013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.385838 (E_RNA) where: Base-Base interactions energy: -159.858 where: short stacking energy: -63.732 Base-Backbone interact. energy: -0.297 local terms energy: -69.230394 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -214.401400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.479229 (E_RNA) where: Base-Base interactions energy: -149.766 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.078 local terms energy: -64.635136 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -20.475 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -219.105307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.207500 (E_RNA) where: Base-Base interactions energy: -149.733 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.095 local terms energy: -69.379159 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -228.524752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.844997 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.011 local terms energy: -73.058053 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -213.005327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.005327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.005451 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.064 local terms energy: -57.973015 where: bonds (distance) C4'-P energy: -7.052 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -244.971753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.971753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.161018 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.110 local terms energy: -80.101144 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -241.288049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.288049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.781626 (E_RNA) where: Base-Base interactions energy: -175.610 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.136 local terms energy: -66.036023 where: bonds (distance) C4'-P energy: -10.304 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -234.315474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.315474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538370 (E_RNA) where: Base-Base interactions energy: -161.149 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.296 local terms energy: -73.093461 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -240.093525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.093525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118864 (E_RNA) where: Base-Base interactions energy: -170.284 where: short stacking energy: -59.889 Base-Backbone interact. energy: -0.008 local terms energy: -69.826355 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -231.601839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.601839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.774831 (E_RNA) where: Base-Base interactions energy: -168.712 where: short stacking energy: -62.368 Base-Backbone interact. energy: 0.621 local terms energy: -63.684411 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -221.730951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.730951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.828271 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.001 local terms energy: -75.068295 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -224.509126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.509126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.671524 (E_RNA) where: Base-Base interactions energy: -148.389 where: short stacking energy: -57.279 Base-Backbone interact. energy: -0.055 local terms energy: -76.227380 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -223.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.838322 (E_RNA) where: Base-Base interactions energy: -150.649 where: short stacking energy: -64.154 Base-Backbone interact. energy: -0.009 local terms energy: -73.180950 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -213.799238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.799238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.348822 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.198 local terms energy: -63.498868 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -18.726 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -212.428196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.428196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591448 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.108 local terms energy: -63.352387 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -252.728964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.728964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.822466 (E_RNA) where: Base-Base interactions energy: -180.658 where: short stacking energy: -68.819 Base-Backbone interact. energy: -0.067 local terms energy: -72.097585 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -236.288761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.288761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.352003 (E_RNA) where: Base-Base interactions energy: -159.867 where: short stacking energy: -69.164 Base-Backbone interact. energy: -0.004 local terms energy: -76.481893 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -238.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.752364 (E_RNA) where: Base-Base interactions energy: -159.123 where: short stacking energy: -66.086 Base-Backbone interact. energy: -0.006 local terms energy: -79.624057 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -234.013012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.013012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.376438 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -59.972 Base-Backbone interact. energy: -0.035 local terms energy: -77.193445 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -233.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.629660 (E_RNA) where: Base-Base interactions energy: -161.168 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.049 local terms energy: -72.413131 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -226.033256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.033256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.084161 (E_RNA) where: Base-Base interactions energy: -147.091 where: short stacking energy: -67.130 Base-Backbone interact. energy: -0.001 local terms energy: -78.992314 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -221.100633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.100633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.187542 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.066 local terms energy: -65.484584 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -212.484357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.817964 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.025 local terms energy: -66.837688 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -224.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.300145 (E_RNA) where: Base-Base interactions energy: -162.498 where: short stacking energy: -69.478 Base-Backbone interact. energy: 0.138 local terms energy: -62.940289 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -21.013 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -196.216994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.738632 (E_RNA) where: Base-Base interactions energy: -143.953 where: short stacking energy: -51.647 Base-Backbone interact. energy: -0.068 local terms energy: -52.717653 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -11.319 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -243.108776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.108776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.244613 (E_RNA) where: Base-Base interactions energy: -163.845 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.330 local terms energy: -79.068984 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -244.946466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.946466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.405092 (E_RNA) where: Base-Base interactions energy: -172.305 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.044 local terms energy: -73.056318 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -239.650476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.650476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.801715 (E_RNA) where: Base-Base interactions energy: -168.929 where: short stacking energy: -68.858 Base-Backbone interact. energy: -0.093 local terms energy: -70.779615 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -238.797661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.797661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.822106 (E_RNA) where: Base-Base interactions energy: -171.793 where: short stacking energy: -67.941 Base-Backbone interact. energy: -0.120 local terms energy: -66.909080 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -230.755428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.755428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.953259 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -67.113 Base-Backbone interact. energy: -0.007 local terms energy: -72.379040 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -230.433719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.433719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.740598 (E_RNA) where: Base-Base interactions energy: -162.446 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.031 local terms energy: -68.263932 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -224.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.919422 (E_RNA) where: Base-Base interactions energy: -148.569 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.015 local terms energy: -76.335805 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -222.037583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.037583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.248608 (E_RNA) where: Base-Base interactions energy: -156.997 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.084 local terms energy: -65.168316 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -10.253 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -213.783269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.783269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979434 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -57.582 Base-Backbone interact. energy: -0.092 local terms energy: -63.909209 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -203.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.049736 (E_RNA) where: Base-Base interactions energy: -136.767 where: short stacking energy: -49.702 Base-Backbone interact. energy: 0.542 local terms energy: -67.823962 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -249.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.042717 (E_RNA) where: Base-Base interactions energy: -172.349 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.109 local terms energy: -77.584771 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -246.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.228189 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -64.013 Base-Backbone interact. energy: -0.760 local terms energy: -75.772713 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -242.431497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.431497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.479276 (E_RNA) where: Base-Base interactions energy: -164.912 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.004 local terms energy: -77.562570 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -235.098419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.098419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.016480 (E_RNA) where: Base-Base interactions energy: -166.781 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.094 local terms energy: -69.141758 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -17.804 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -234.421558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.421558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.782376 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.039 local terms energy: -80.025030 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -22.438 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -227.841544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.841544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.920408 (E_RNA) where: Base-Base interactions energy: -153.456 where: short stacking energy: -67.932 Base-Backbone interact. energy: 0.422 local terms energy: -74.886291 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -220.526815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.526815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.654307 (E_RNA) where: Base-Base interactions energy: -158.530 where: short stacking energy: -61.959 Base-Backbone interact. energy: -0.019 local terms energy: -62.105576 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -222.985957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.985957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.144559 (E_RNA) where: Base-Base interactions energy: -153.497 where: short stacking energy: -58.735 Base-Backbone interact. energy: -0.768 local terms energy: -68.879092 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -215.402733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.402733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.556035 (E_RNA) where: Base-Base interactions energy: -169.654 where: short stacking energy: -61.898 Base-Backbone interact. energy: 2.907 local terms energy: -48.808741 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -9.156 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -207.347612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.435825 (E_RNA) where: Base-Base interactions energy: -137.822 where: short stacking energy: -45.646 Base-Backbone interact. energy: -0.002 local terms energy: -69.611721 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -249.979689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.979689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.630280 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.088 local terms energy: -77.476378 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -239.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721346 (E_RNA) where: Base-Base interactions energy: -165.323 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.141 local terms energy: -74.257645 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -242.323791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.323791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.372819 (E_RNA) where: Base-Base interactions energy: -161.445 where: short stacking energy: -64.766 Base-Backbone interact. energy: -1.006 local terms energy: -79.921739 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -232.459350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.459350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.716463 (E_RNA) where: Base-Base interactions energy: -162.020 where: short stacking energy: -62.336 Base-Backbone interact. energy: -0.116 local terms energy: -70.580529 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -229.907762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.907762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.914300 (E_RNA) where: Base-Base interactions energy: -160.778 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.014 local terms energy: -69.122205 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -233.726692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.726692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.752421 (E_RNA) where: Base-Base interactions energy: -160.599 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.035 local terms energy: -73.117616 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -221.359139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.359139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.430585 (E_RNA) where: Base-Base interactions energy: -153.043 where: short stacking energy: -62.584 Base-Backbone interact. energy: -0.574 local terms energy: -67.813144 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -218.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.547042 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -61.262 Base-Backbone interact. energy: -0.001 local terms energy: -66.395127 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -222.072485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.072485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.281561 (E_RNA) where: Base-Base interactions energy: -154.604 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.181 local terms energy: -67.497237 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -211.285253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.285253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.471640 (E_RNA) where: Base-Base interactions energy: -154.049 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.027 local terms energy: -57.394878 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -6.621 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -255.846155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.846155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.846155 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -71.716 Base-Backbone interact. energy: -0.002 local terms energy: -75.291850 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -246.624560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.624560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.650843 (E_RNA) where: Base-Base interactions energy: -177.809 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.016 local terms energy: -68.825460 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -241.148626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.360342 (E_RNA) where: Base-Base interactions energy: -161.246 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.241 local terms energy: -79.873762 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -239.427711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.427711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.501689 (E_RNA) where: Base-Base interactions energy: -159.352 where: short stacking energy: -66.790 Base-Backbone interact. energy: -0.104 local terms energy: -80.046059 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -230.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.687003 (E_RNA) where: Base-Base interactions energy: -160.686 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.000 local terms energy: -70.000662 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -10.451 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -224.927917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.055133 (E_RNA) where: Base-Base interactions energy: -153.064 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.190 local terms energy: -71.801664 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -221.491625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.491625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.084431 (E_RNA) where: Base-Base interactions energy: -140.266 where: short stacking energy: -61.837 Base-Backbone interact. energy: 0.805 local terms energy: -82.622580 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -210.451498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.451498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.698637 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -56.229 Base-Backbone interact. energy: -0.237 local terms energy: -57.701975 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -223.075759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.075759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.439690 (E_RNA) where: Base-Base interactions energy: -158.862 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.006 local terms energy: -64.571473 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -196.443010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.443010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.516124 (E_RNA) where: Base-Base interactions energy: -138.621 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.537 local terms energy: -57.357796 where: bonds (distance) C4'-P energy: -7.417 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -244.549189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.549189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.694095 (E_RNA) where: Base-Base interactions energy: -164.883 where: short stacking energy: -64.260 Base-Backbone interact. energy: 1.163 local terms energy: -80.973974 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -242.980485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.980485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.041191 (E_RNA) where: Base-Base interactions energy: -165.327 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.212 local terms energy: -77.502483 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -18.554 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -238.727243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.727243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.783420 (E_RNA) where: Base-Base interactions energy: -168.527 where: short stacking energy: -71.683 Base-Backbone interact. energy: 0.052 local terms energy: -70.308833 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -233.367126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.367126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.652754 (E_RNA) where: Base-Base interactions energy: -162.325 where: short stacking energy: -60.809 Base-Backbone interact. energy: -0.603 local terms energy: -70.725093 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -230.387522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.387522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.399192 (E_RNA) where: Base-Base interactions energy: -158.289 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.136 local terms energy: -71.974290 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -229.526943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.526943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.761369 (E_RNA) where: Base-Base interactions energy: -152.763 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.007 local terms energy: -76.991299 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -221.819722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.819722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.854926 (E_RNA) where: Base-Base interactions energy: -153.347 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.107 local terms energy: -68.401176 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -217.501954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.501954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977651 (E_RNA) where: Base-Base interactions energy: -155.267 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.460 local terms energy: -62.250363 where: bonds (distance) C4'-P energy: -5.398 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -219.960356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.988081 (E_RNA) where: Base-Base interactions energy: -149.559 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.723 local terms energy: -69.705927 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -203.461036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.472204 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -54.483 Base-Backbone interact. energy: -0.025 local terms energy: -53.141680 where: bonds (distance) C4'-P energy: -9.270 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -246.866629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.866629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.875360 (E_RNA) where: Base-Base interactions energy: -176.903 where: short stacking energy: -62.660 Base-Backbone interact. energy: -0.122 local terms energy: -69.850195 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -240.736136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.736136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.774512 (E_RNA) where: Base-Base interactions energy: -165.445 where: short stacking energy: -59.277 Base-Backbone interact. energy: -0.086 local terms energy: -75.243733 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -237.252393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.252393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.762268 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.112 local terms energy: -79.578847 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -238.110876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.110876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.227001 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.153 local terms energy: -73.026178 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -221.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.598638 (E_RNA) where: Base-Base interactions energy: -151.375 where: short stacking energy: -63.132 Base-Backbone interact. energy: 1.563 local terms energy: -71.787012 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -224.279629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.279629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.553448 (E_RNA) where: Base-Base interactions energy: -154.325 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.196 local terms energy: -70.031997 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -224.364329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.364329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.438836 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.415 local terms energy: -56.838713 where: bonds (distance) C4'-P energy: -7.623 bonds (distance) P-C4' energy: -11.179 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -217.218908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.547966 (E_RNA) where: Base-Base interactions energy: -153.256 where: short stacking energy: -64.470 Base-Backbone interact. energy: -0.325 local terms energy: -63.967153 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -4.560 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -216.987500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.442402 (E_RNA) where: Base-Base interactions energy: -146.732 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.587 local terms energy: -70.123346 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -19.484 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -212.587776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.674745 (E_RNA) where: Base-Base interactions energy: -154.667 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.667 local terms energy: -57.340846 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -7.362 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -254.045262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.045262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.196787 (E_RNA) where: Base-Base interactions energy: -182.269 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.075 local terms energy: -71.852792 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -247.726709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.726709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.915360 (E_RNA) where: Base-Base interactions energy: -177.876 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.043 local terms energy: -69.996317 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -231.435222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.435222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.768119 (E_RNA) where: Base-Base interactions energy: -160.385 where: short stacking energy: -62.519 Base-Backbone interact. energy: 0.097 local terms energy: -71.480769 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -233.587536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.587536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.724821 (E_RNA) where: Base-Base interactions energy: -170.024 where: short stacking energy: -64.318 Base-Backbone interact. energy: -0.027 local terms energy: -63.673362 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -227.656600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.656600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.732153 (E_RNA) where: Base-Base interactions energy: -154.293 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.004 local terms energy: -73.435138 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -227.952480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078753 (E_RNA) where: Base-Base interactions energy: -161.661 where: short stacking energy: -58.436 Base-Backbone interact. energy: -0.074 local terms energy: -66.344635 where: bonds (distance) C4'-P energy: -7.657 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -218.393420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.393420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.559162 (E_RNA) where: Base-Base interactions energy: -153.035 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.054 local terms energy: -65.470251 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -224.176936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.176936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.248082 (E_RNA) where: Base-Base interactions energy: -150.825 where: short stacking energy: -60.379 Base-Backbone interact. energy: -0.422 local terms energy: -73.001496 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -227.345448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.345448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472188 (E_RNA) where: Base-Base interactions energy: -153.280 where: short stacking energy: -66.371 Base-Backbone interact. energy: -0.026 local terms energy: -74.167002 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -208.549380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.549380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.792272 (E_RNA) where: Base-Base interactions energy: -142.008 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.322 local terms energy: -66.461584 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -10.586 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -246.951351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.951351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982267 (E_RNA) where: Base-Base interactions energy: -167.278 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.118 local terms energy: -79.585683 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -240.606725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.606725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.724667 (E_RNA) where: Base-Base interactions energy: -165.414 where: short stacking energy: -66.290 Base-Backbone interact. energy: -0.099 local terms energy: -75.211862 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -239.475423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.475423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.700150 (E_RNA) where: Base-Base interactions energy: -174.140 where: short stacking energy: -62.997 Base-Backbone interact. energy: -0.249 local terms energy: -65.310598 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -240.349283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492669 (E_RNA) where: Base-Base interactions energy: -172.086 where: short stacking energy: -64.603 Base-Backbone interact. energy: -0.006 local terms energy: -68.400069 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -237.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.269376 (E_RNA) where: Base-Base interactions energy: -164.503 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.015 local terms energy: -72.751470 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -19.186 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -226.162954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.162954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.402263 (E_RNA) where: Base-Base interactions energy: -155.071 where: short stacking energy: -64.774 Base-Backbone interact. energy: -0.020 local terms energy: -71.310815 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -216.988240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.988240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.173655 (E_RNA) where: Base-Base interactions energy: -153.892 where: short stacking energy: -63.352 Base-Backbone interact. energy: -0.102 local terms energy: -63.179120 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -210.316935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.316935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.374310 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.661 local terms energy: -63.888698 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -218.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552386 (E_RNA) where: Base-Base interactions energy: -146.020 where: short stacking energy: -49.170 Base-Backbone interact. energy: -0.010 local terms energy: -72.521869 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -16.826 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -212.968579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.968579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.391080 (E_RNA) where: Base-Base interactions energy: -146.958 where: short stacking energy: -62.728 Base-Backbone interact. energy: -0.164 local terms energy: -66.269245 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -257.616999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.616999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.627700 (E_RNA) where: Base-Base interactions energy: -181.937 where: short stacking energy: -70.977 Base-Backbone interact. energy: -0.049 local terms energy: -75.641675 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -239.411472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.411472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.450727 (E_RNA) where: Base-Base interactions energy: -170.877 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.069 local terms energy: -68.504843 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -233.375576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.375576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.564464 (E_RNA) where: Base-Base interactions energy: -161.082 where: short stacking energy: -62.261 Base-Backbone interact. energy: 0.729 local terms energy: -73.211188 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -237.778562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.778562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996138 (E_RNA) where: Base-Base interactions energy: -156.151 where: short stacking energy: -69.101 Base-Backbone interact. energy: -0.049 local terms energy: -81.795973 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -242.087494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.087494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.248511 (E_RNA) where: Base-Base interactions energy: -171.775 where: short stacking energy: -70.925 Base-Backbone interact. energy: -0.002 local terms energy: -70.471810 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -21.986 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -224.018239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.018239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.348292 (E_RNA) where: Base-Base interactions energy: -152.511 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.107 local terms energy: -71.730402 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -19.700 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -228.130535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.130535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.209100 (E_RNA) where: Base-Base interactions energy: -155.470 where: short stacking energy: -60.229 Base-Backbone interact. energy: -0.529 local terms energy: -72.210426 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -217.825499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.825499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.026967 (E_RNA) where: Base-Base interactions energy: -152.581 where: short stacking energy: -60.981 Base-Backbone interact. energy: -0.558 local terms energy: -64.887969 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -215.319928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.319928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369496 (E_RNA) where: Base-Base interactions energy: -149.170 where: short stacking energy: -55.663 Base-Backbone interact. energy: -0.058 local terms energy: -66.141361 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -7.929 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -215.985980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.985980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.122129 (E_RNA) where: Base-Base interactions energy: -144.883 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.007 local terms energy: -71.232510 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -242.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.594264 (E_RNA) where: Base-Base interactions energy: -159.534 where: short stacking energy: -62.363 Base-Backbone interact. energy: 0.740 local terms energy: -83.800392 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -242.026829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.026829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.328652 (E_RNA) where: Base-Base interactions energy: -164.297 where: short stacking energy: -65.490 Base-Backbone interact. energy: -0.343 local terms energy: -77.689217 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -246.351767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.351767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.441446 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.073 local terms energy: -78.400363 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -241.535051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.535051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599704 (E_RNA) where: Base-Base interactions energy: -162.050 where: short stacking energy: -69.673 Base-Backbone interact. energy: -0.110 local terms energy: -79.439714 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -19.943 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -239.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.498560 (E_RNA) where: Base-Base interactions energy: -165.627 where: short stacking energy: -71.331 Base-Backbone interact. energy: -0.369 local terms energy: -73.502574 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -238.797855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.797855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.820039 (E_RNA) where: Base-Base interactions energy: -166.798 where: short stacking energy: -63.583 Base-Backbone interact. energy: -0.475 local terms energy: -71.546513 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -228.427516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.427516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475295 (E_RNA) where: Base-Base interactions energy: -151.749 where: short stacking energy: -63.525 Base-Backbone interact. energy: -0.045 local terms energy: -76.681217 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -215.481808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.481808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.519528 (E_RNA) where: Base-Base interactions energy: -147.571 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.046 local terms energy: -67.902990 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -205.939347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.939347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.180379 (E_RNA) where: Base-Base interactions energy: -144.229 where: short stacking energy: -59.246 Base-Backbone interact. energy: 0.699 local terms energy: -62.650786 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -9.972 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -211.971346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.971346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.146406 (E_RNA) where: Base-Base interactions energy: -151.403 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.001 local terms energy: -60.742098 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -245.635151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.635151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.656858 (E_RNA) where: Base-Base interactions energy: -166.707 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.526 local terms energy: -78.424081 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -236.748703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.748703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.883337 (E_RNA) where: Base-Base interactions energy: -163.263 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.040 local terms energy: -73.579928 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -238.869417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.869417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.945777 (E_RNA) where: Base-Base interactions energy: -163.126 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.373 local terms energy: -75.445899 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -235.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.773651 (E_RNA) where: Base-Base interactions energy: -161.399 where: short stacking energy: -65.489 Base-Backbone interact. energy: 0.658 local terms energy: -75.032567 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -232.244236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.244236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409542 (E_RNA) where: Base-Base interactions energy: -158.955 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.002 local terms energy: -73.452342 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -226.432940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.451841 (E_RNA) where: Base-Base interactions energy: -155.163 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.068 local terms energy: -71.221257 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -15.600 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -221.691291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.691291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.861221 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -59.432 Base-Backbone interact. energy: -0.000 local terms energy: -74.621150 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -206.865780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.865780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.183195 (E_RNA) where: Base-Base interactions energy: -137.749 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.016 local terms energy: -69.417835 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -212.266508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.266508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402807 (E_RNA) where: Base-Base interactions energy: -151.036 where: short stacking energy: -59.295 Base-Backbone interact. energy: -0.355 local terms energy: -61.011505 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -192.301130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323870 (E_RNA) where: Base-Base interactions energy: -131.934 where: short stacking energy: -51.773 Base-Backbone interact. energy: -0.015 local terms energy: -61.374786 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -253.978743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.978743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.041323 (E_RNA) where: Base-Base interactions energy: -173.201 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.037 local terms energy: -80.804218 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -20.908 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -236.136880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.179691 (E_RNA) where: Base-Base interactions energy: -158.735 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.016 local terms energy: -77.429003 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -235.222702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.222702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.382112 (E_RNA) where: Base-Base interactions energy: -159.659 where: short stacking energy: -66.755 Base-Backbone interact. energy: 0.129 local terms energy: -75.852449 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -234.805938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.805938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.183813 (E_RNA) where: Base-Base interactions energy: -160.150 where: short stacking energy: -64.549 Base-Backbone interact. energy: 0.350 local terms energy: -75.383115 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -19.197 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -237.673202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.673202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.949112 (E_RNA) where: Base-Base interactions energy: -163.760 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.000 local terms energy: -74.188324 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -229.753831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.753831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.888115 (E_RNA) where: Base-Base interactions energy: -159.720 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.063 local terms energy: -70.105573 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -225.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.179542 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -68.201 Base-Backbone interact. energy: -0.129 local terms energy: -61.208555 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -224.489316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.489316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.594269 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -66.313 Base-Backbone interact. energy: 0.139 local terms energy: -66.783609 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -200.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580477 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.211 local terms energy: -63.811613 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -15.472 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -221.260689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.324413 (E_RNA) where: Base-Base interactions energy: -157.007 where: short stacking energy: -53.675 Base-Backbone interact. energy: 0.538 local terms energy: -64.855232 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -246.797105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.797105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.807635 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -63.679 Base-Backbone interact. energy: -0.009 local terms energy: -82.616977 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -243.682151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.682151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.953786 (E_RNA) where: Base-Base interactions energy: -173.239 where: short stacking energy: -58.268 Base-Backbone interact. energy: -0.657 local terms energy: -70.057502 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -248.837519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.837519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855568 (E_RNA) where: Base-Base interactions energy: -170.534 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.140 local terms energy: -78.181044 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -237.858274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.858274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.892099 (E_RNA) where: Base-Base interactions energy: -161.593 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.006 local terms energy: -76.292532 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -238.510506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.510506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.687496 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.118 local terms energy: -78.540280 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -229.820467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.820467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.013176 (E_RNA) where: Base-Base interactions energy: -155.480 where: short stacking energy: -64.085 Base-Backbone interact. energy: -0.036 local terms energy: -74.496652 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -232.140647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.140647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.179600 (E_RNA) where: Base-Base interactions energy: -161.815 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.094 local terms energy: -70.271196 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -228.460410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.460410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.630150 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.125 local terms energy: -67.840269 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -220.288220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.288220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.449476 (E_RNA) where: Base-Base interactions energy: -152.986 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.003 local terms energy: -67.461211 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -210.570953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.570953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.815549 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.215 local terms energy: -66.347274 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -240.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016386 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.139 local terms energy: -69.969580 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -239.314571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.314571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.345039 (E_RNA) where: Base-Base interactions energy: -163.142 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.010 local terms energy: -76.192195 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -242.535929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.535929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824167 (E_RNA) where: Base-Base interactions energy: -173.808 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.001 local terms energy: -69.014680 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -233.681363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.681363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.101293 (E_RNA) where: Base-Base interactions energy: -158.636 where: short stacking energy: -72.812 Base-Backbone interact. energy: -0.003 local terms energy: -75.462922 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -231.538268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.538268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626876 (E_RNA) where: Base-Base interactions energy: -161.500 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.216 local terms energy: -69.911299 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -235.479708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.479708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.855446 (E_RNA) where: Base-Base interactions energy: -165.428 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.020 local terms energy: -70.407613 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -218.096535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.096535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225165 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.146 local terms energy: -66.853104 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -202.898531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.898531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.985045 (E_RNA) where: Base-Base interactions energy: -138.866 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.087 local terms energy: -64.032328 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -213.672797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.672797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.066027 (E_RNA) where: Base-Base interactions energy: -154.953 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.002 local terms energy: -59.110997 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -213.539182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.539182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895261 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -58.102 Base-Backbone interact. energy: -0.085 local terms energy: -66.557619 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -245.585950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.585950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.663471 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -71.919 Base-Backbone interact. energy: -0.097 local terms energy: -76.242175 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -18.768 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -251.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.029091 (E_RNA) where: Base-Base interactions energy: -170.260 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.000 local terms energy: -81.768719 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -239.382465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.382465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.541582 (E_RNA) where: Base-Base interactions energy: -165.151 where: short stacking energy: -69.758 Base-Backbone interact. energy: -0.002 local terms energy: -74.388725 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -238.124560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.124560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.241453 (E_RNA) where: Base-Base interactions energy: -161.111 where: short stacking energy: -67.139 Base-Backbone interact. energy: -0.001 local terms energy: -77.129755 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -236.239009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.239009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.368584 (E_RNA) where: Base-Base interactions energy: -163.425 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.004 local terms energy: -72.939482 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -6.377 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -230.598365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.598365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888709 (E_RNA) where: Base-Base interactions energy: -156.337 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.022 local terms energy: -74.529494 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -222.181215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.399471 (E_RNA) where: Base-Base interactions energy: -153.322 where: short stacking energy: -61.177 Base-Backbone interact. energy: -0.039 local terms energy: -69.038286 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -218.052240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.052240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.386822 (E_RNA) where: Base-Base interactions energy: -148.361 where: short stacking energy: -61.286 Base-Backbone interact. energy: 0.043 local terms energy: -70.068861 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -192.313859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.488083 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -47.213 Base-Backbone interact. energy: 0.098 local terms energy: -54.754872 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -214.483146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.483146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.747056 (E_RNA) where: Base-Base interactions energy: -146.759 where: short stacking energy: -67.252 Base-Backbone interact. energy: -0.058 local terms energy: -67.930735 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -255.386295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.386295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.439602 (E_RNA) where: Base-Base interactions energy: -176.066 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.122 local terms energy: -79.251527 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -243.863120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.863120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.988762 (E_RNA) where: Base-Base interactions energy: -162.723 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.649 local terms energy: -80.615865 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -238.969167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.129441 (E_RNA) where: Base-Base interactions energy: -162.422 where: short stacking energy: -65.510 Base-Backbone interact. energy: -0.001 local terms energy: -76.706084 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -237.720978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.720978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.857611 (E_RNA) where: Base-Base interactions energy: -162.017 where: short stacking energy: -69.799 Base-Backbone interact. energy: -0.003 local terms energy: -75.837228 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -230.436643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.436643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.221509 (E_RNA) where: Base-Base interactions energy: -157.116 where: short stacking energy: -63.584 Base-Backbone interact. energy: -0.000 local terms energy: -74.105327 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -229.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.003274 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.030 local terms energy: -67.518774 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -220.577273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.577273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.818890 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.698 local terms energy: -69.515447 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -217.945962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.945962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046578 (E_RNA) where: Base-Base interactions energy: -145.818 where: short stacking energy: -61.134 Base-Backbone interact. energy: -0.035 local terms energy: -72.193751 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -209.273542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.273542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.388621 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -56.622 Base-Backbone interact. energy: -0.012 local terms energy: -68.722905 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -8.934 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -207.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.279432 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.093 local terms energy: -59.572862 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -251.036875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.036875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.134242 (E_RNA) where: Base-Base interactions energy: -176.647 where: short stacking energy: -65.901 Base-Backbone interact. energy: -0.170 local terms energy: -74.317044 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -249.930383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.930383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.940586 (E_RNA) where: Base-Base interactions energy: -179.477 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.021 local terms energy: -70.443003 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -237.488363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.703867 (E_RNA) where: Base-Base interactions energy: -178.084 where: short stacking energy: -60.500 Base-Backbone interact. energy: -0.119 local terms energy: -59.500742 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -236.129118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.129118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.210436 (E_RNA) where: Base-Base interactions energy: -164.640 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.151 local terms energy: -71.419899 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -227.926655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.926655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926655 (E_RNA) where: Base-Base interactions energy: -153.723 where: short stacking energy: -62.000 Base-Backbone interact. energy: -0.004 local terms energy: -74.199248 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -225.793815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.793815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.880604 (E_RNA) where: Base-Base interactions energy: -152.870 where: short stacking energy: -60.402 Base-Backbone interact. energy: -0.039 local terms energy: -72.970931 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -219.253611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.253611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.613339 (E_RNA) where: Base-Base interactions energy: -154.024 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.290 local terms energy: -65.299190 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -228.155740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.155740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.368877 (E_RNA) where: Base-Base interactions energy: -154.924 where: short stacking energy: -64.913 Base-Backbone interact. energy: -0.004 local terms energy: -73.440824 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -23.412 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -216.366165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.366165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.861014 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -61.955 Base-Backbone interact. energy: -0.054 local terms energy: -68.480986 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -209.671943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.671943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.707203 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.064 local terms energy: -69.853079 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -246.640200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.640200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.678797 (E_RNA) where: Base-Base interactions energy: -172.475 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.703 local terms energy: -73.501099 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -246.552560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.552560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.591403 (E_RNA) where: Base-Base interactions energy: -168.576 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.557 local terms energy: -77.458271 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -233.748132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.748132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.877765 (E_RNA) where: Base-Base interactions energy: -174.791 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.029 local terms energy: -59.058535 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -246.430927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.440257 (E_RNA) where: Base-Base interactions energy: -176.458 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.057 local terms energy: -69.925081 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -4.214 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -231.882041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.882041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.303558 (E_RNA) where: Base-Base interactions energy: -158.318 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.113 local terms energy: -73.872596 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -230.166625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.166625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.167265 (E_RNA) where: Base-Base interactions energy: -159.407 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.048 local terms energy: -70.712237 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -223.645716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.645716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.744960 (E_RNA) where: Base-Base interactions energy: -154.035 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.032 local terms energy: -69.678271 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -220.094890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131651 (E_RNA) where: Base-Base interactions energy: -153.437 where: short stacking energy: -55.203 Base-Backbone interact. energy: -0.122 local terms energy: -66.572656 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -208.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.643886 (E_RNA) where: Base-Base interactions energy: -141.586 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.549 local terms energy: -66.508047 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -213.621440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.621440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.998056 (E_RNA) where: Base-Base interactions energy: -146.965 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.037 local terms energy: -66.996521 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -251.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.042615 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.004 local terms energy: -74.584619 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -246.938108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.938108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.027106 (E_RNA) where: Base-Base interactions energy: -168.783 where: short stacking energy: -71.439 Base-Backbone interact. energy: -0.078 local terms energy: -78.166200 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -236.332641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.332641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.365597 (E_RNA) where: Base-Base interactions energy: -156.338 where: short stacking energy: -65.742 Base-Backbone interact. energy: -0.045 local terms energy: -79.982229 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -231.490251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.490251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.514985 (E_RNA) where: Base-Base interactions energy: -157.669 where: short stacking energy: -70.248 Base-Backbone interact. energy: -0.005 local terms energy: -73.840682 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -18.556 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -226.543435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.543435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.716792 (E_RNA) where: Base-Base interactions energy: -164.271 where: short stacking energy: -61.312 Base-Backbone interact. energy: -0.004 local terms energy: -62.442007 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -230.267589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.267589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.356689 (E_RNA) where: Base-Base interactions energy: -160.434 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.062 local terms energy: -69.860854 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -218.583850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.583850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.916189 (E_RNA) where: Base-Base interactions energy: -149.268 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.154 local terms energy: -69.494161 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -211.500937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.500937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.049086 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -59.725 Base-Backbone interact. energy: -0.002 local terms energy: -65.711866 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -195.990396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.990396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.585097 (E_RNA) where: Base-Base interactions energy: -137.708 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.162 local terms energy: -58.715443 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -208.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.553611 (E_RNA) where: Base-Base interactions energy: -149.024 where: short stacking energy: -63.013 Base-Backbone interact. energy: -1.178 local terms energy: -58.350930 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -11.848 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -248.526114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.526114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.966318 (E_RNA) where: Base-Base interactions energy: -172.289 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.079 local terms energy: -76.597698 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -245.295979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.295979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.301023 (E_RNA) where: Base-Base interactions energy: -167.047 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.116 local terms energy: -78.138099 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -234.895195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.895195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.231862 (E_RNA) where: Base-Base interactions energy: -166.338 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.361 local terms energy: -68.532970 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -230.625270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.625270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.162229 (E_RNA) where: Base-Base interactions energy: -164.013 where: short stacking energy: -68.838 Base-Backbone interact. energy: -0.003 local terms energy: -67.146503 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -12.188 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -228.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.249711 (E_RNA) where: Base-Base interactions energy: -162.240 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.829 local terms energy: -65.180192 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -221.868509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.868509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.893020 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -63.122 Base-Backbone interact. energy: -0.075 local terms energy: -66.016743 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -224.239988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.239988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.431541 (E_RNA) where: Base-Base interactions energy: -157.130 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.073 local terms energy: -67.228856 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -208.748539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.748539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783622 (E_RNA) where: Base-Base interactions energy: -152.224 where: short stacking energy: -58.802 Base-Backbone interact. energy: -0.017 local terms energy: -56.543054 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -211.344409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.344409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.601603 (E_RNA) where: Base-Base interactions energy: -146.979 where: short stacking energy: -51.910 Base-Backbone interact. energy: -0.008 local terms energy: -64.614437 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -18.992 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -201.953261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.953261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.375348 (E_RNA) where: Base-Base interactions energy: -134.527 where: short stacking energy: -54.629 Base-Backbone interact. energy: -0.145 local terms energy: -67.703759 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -253.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.837249 (E_RNA) where: Base-Base interactions energy: -176.782 where: short stacking energy: -69.314 Base-Backbone interact. energy: -0.383 local terms energy: -76.672240 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -240.166641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.166641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.874968 (E_RNA) where: Base-Base interactions energy: -167.660 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.082 local terms energy: -73.133488 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -237.662382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.662382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.000882 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.667 local terms energy: -82.338695 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -233.153489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.153489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.363107 (E_RNA) where: Base-Base interactions energy: -155.142 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.194 local terms energy: -78.027543 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -223.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.655228 (E_RNA) where: Base-Base interactions energy: -161.466 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.088 local terms energy: -62.101419 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -9.642 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -222.370775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.370775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.631338 (E_RNA) where: Base-Base interactions energy: -147.552 where: short stacking energy: -53.965 Base-Backbone interact. energy: 0.087 local terms energy: -75.166521 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -219.031316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.031316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.109518 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.042 local terms energy: -63.166888 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -9.738 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -18.363 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -217.707818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.707818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.202182 (E_RNA) where: Base-Base interactions energy: -158.853 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.001 local terms energy: -59.348455 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -9.468 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -217.485056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.485056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.521357 (E_RNA) where: Base-Base interactions energy: -148.142 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.275 local terms energy: -69.104471 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -215.079132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.079132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.164939 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.056 local terms energy: -67.657215 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -247.570960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.570960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.831110 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -70.874 Base-Backbone interact. energy: -0.126 local terms energy: -71.304553 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -18.017 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -253.613053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.613053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.978614 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -67.380 Base-Backbone interact. energy: -0.087 local terms energy: -72.734483 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -238.161697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.161697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.277989 (E_RNA) where: Base-Base interactions energy: -158.076 where: short stacking energy: -65.344 Base-Backbone interact. energy: -0.184 local terms energy: -80.017567 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -251.310281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.394474 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.069 local terms energy: -76.808891 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -231.002500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.002500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.095784 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.153 local terms energy: -67.774430 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -230.800294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.800294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.522338 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -60.248 Base-Backbone interact. energy: -0.005 local terms energy: -74.445171 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -220.219807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.219807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.325361 (E_RNA) where: Base-Base interactions energy: -156.830 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.107 local terms energy: -63.387887 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -9.949 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -227.383696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.383696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.550917 (E_RNA) where: Base-Base interactions energy: -153.855 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.004 local terms energy: -73.692059 where: bonds (distance) C4'-P energy: -10.614 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -20.428 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -199.745983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.745983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.879930 (E_RNA) where: Base-Base interactions energy: -144.435 where: short stacking energy: -53.342 Base-Backbone interact. energy: -0.087 local terms energy: -55.357202 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -8.062 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -216.891183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.891183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.239618 (E_RNA) where: Base-Base interactions energy: -148.042 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.190 local terms energy: -69.007497 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -256.293708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.293708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.463334 (E_RNA) where: Base-Base interactions energy: -174.386 where: short stacking energy: -68.252 Base-Backbone interact. energy: -0.122 local terms energy: -81.955368 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -245.044947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.044947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.359742 (E_RNA) where: Base-Base interactions energy: -169.259 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.325 local terms energy: -75.775361 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -245.039370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.039370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.151853 (E_RNA) where: Base-Base interactions energy: -166.690 where: short stacking energy: -63.292 Base-Backbone interact. energy: 0.373 local terms energy: -78.834715 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -232.376906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.376906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.853009 (E_RNA) where: Base-Base interactions energy: -158.919 where: short stacking energy: -60.447 Base-Backbone interact. energy: -0.164 local terms energy: -73.770157 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -235.049919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.049919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074665 (E_RNA) where: Base-Base interactions energy: -169.124 where: short stacking energy: -61.564 Base-Backbone interact. energy: -0.138 local terms energy: -65.813180 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -228.524896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.524896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.545796 (E_RNA) where: Base-Base interactions energy: -158.714 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.038 local terms energy: -69.794519 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -17.292 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -227.852506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.852506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.863236 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -59.021 Base-Backbone interact. energy: -0.100 local terms energy: -76.783641 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -18.988 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -227.993360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.993360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.151755 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.017 local terms energy: -72.878610 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -13.375 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -213.209973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353448 (E_RNA) where: Base-Base interactions energy: -148.036 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.214 local terms energy: -65.103579 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -200.533879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.533879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.654182 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -57.029 Base-Backbone interact. energy: -0.175 local terms energy: -61.817138 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -253.733872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.733872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.737758 (E_RNA) where: Base-Base interactions energy: -175.231 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.099 local terms energy: -78.408002 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -248.453510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.453510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.679542 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -67.395 Base-Backbone interact. energy: -0.056 local terms energy: -81.546252 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -241.701908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.701908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.824012 (E_RNA) where: Base-Base interactions energy: -166.081 where: short stacking energy: -64.734 Base-Backbone interact. energy: -1.067 local terms energy: -74.676003 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -237.733506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.733506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.929177 (E_RNA) where: Base-Base interactions energy: -172.270 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.108 local terms energy: -65.551126 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -14.611 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -232.756786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.756786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.792717 (E_RNA) where: Base-Base interactions energy: -164.142 where: short stacking energy: -63.035 Base-Backbone interact. energy: -0.002 local terms energy: -68.648646 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -233.947112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.947112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.982576 (E_RNA) where: Base-Base interactions energy: -153.809 where: short stacking energy: -62.117 Base-Backbone interact. energy: -0.005 local terms energy: -80.168593 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -220.042617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.042617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.166305 (E_RNA) where: Base-Base interactions energy: -148.853 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.012 local terms energy: -71.301476 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -211.945810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.945810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092364 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.087 local terms energy: -63.761886 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -17.052 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -211.188459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.188459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.341406 (E_RNA) where: Base-Base interactions energy: -141.423 where: short stacking energy: -56.814 Base-Backbone interact. energy: 0.580 local terms energy: -70.498031 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -17.896 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -206.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.655842 (E_RNA) where: Base-Base interactions energy: -142.535 where: short stacking energy: -59.333 Base-Backbone interact. energy: -0.021 local terms energy: -64.099605 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -9.666 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -256.957757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.957757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.132098 (E_RNA) where: Base-Base interactions energy: -180.171 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.072 local terms energy: -76.889208 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -243.280842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.280842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.586051 (E_RNA) where: Base-Base interactions energy: -171.887 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.099 local terms energy: -71.600345 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -240.948954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.948954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031759 (E_RNA) where: Base-Base interactions energy: -170.416 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.006 local terms energy: -70.609757 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -240.780359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.780359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045327 (E_RNA) where: Base-Base interactions energy: -169.734 where: short stacking energy: -58.615 Base-Backbone interact. energy: -1.135 local terms energy: -70.175755 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -224.062263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.062263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.069951 (E_RNA) where: Base-Base interactions energy: -155.955 where: short stacking energy: -59.887 Base-Backbone interact. energy: -0.002 local terms energy: -68.113518 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -225.650367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.719560 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.009 local terms energy: -69.529503 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -217.088184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105397 (E_RNA) where: Base-Base interactions energy: -156.155 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.004 local terms energy: -60.945996 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -8.225 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -211.014466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.014466 (E_RNA) where: Base-Base interactions energy: -149.354 where: short stacking energy: -63.797 Base-Backbone interact. energy: -0.098 local terms energy: -61.562632 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -4.632 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -216.753820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.753820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.026483 (E_RNA) where: Base-Base interactions energy: -146.918 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.003 local terms energy: -70.105742 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -210.062239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.062239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.580707 (E_RNA) where: Base-Base interactions energy: -150.774 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.079 local terms energy: -59.727989 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -253.212921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.212921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369213 (E_RNA) where: Base-Base interactions energy: -176.310 where: short stacking energy: -67.762 Base-Backbone interact. energy: -0.125 local terms energy: -76.933940 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -245.582281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.671801 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -59.654 Base-Backbone interact. energy: -0.133 local terms energy: -77.718332 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -240.574874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.847598 (E_RNA) where: Base-Base interactions energy: -166.196 where: short stacking energy: -65.374 Base-Backbone interact. energy: 0.052 local terms energy: -74.704349 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -18.634 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -242.122938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.122938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.136053 (E_RNA) where: Base-Base interactions energy: -165.619 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.274 local terms energy: -76.242426 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -225.810407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.810407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060126 (E_RNA) where: Base-Base interactions energy: -157.505 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.075 local terms energy: -68.479547 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -225.877091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.877091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.885462 (E_RNA) where: Base-Base interactions energy: -165.457 where: short stacking energy: -62.805 Base-Backbone interact. energy: -0.166 local terms energy: -60.261819 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -10.859 flat angles C4'-P-C4' energy: -12.015 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -222.830475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.830475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.846460 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -58.751 Base-Backbone interact. energy: -0.044 local terms energy: -72.324511 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -224.250853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.250853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.436251 (E_RNA) where: Base-Base interactions energy: -149.929 where: short stacking energy: -63.791 Base-Backbone interact. energy: -0.100 local terms energy: -74.407964 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -218.712178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.712178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863119 (E_RNA) where: Base-Base interactions energy: -150.146 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.051 local terms energy: -68.665278 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -212.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.710276 (E_RNA) where: Base-Base interactions energy: -140.033 where: short stacking energy: -59.994 Base-Backbone interact. energy: -0.060 local terms energy: -72.617181 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -256.785612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.785612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.995304 (E_RNA) where: Base-Base interactions energy: -183.038 where: short stacking energy: -69.008 Base-Backbone interact. energy: -0.101 local terms energy: -73.856532 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -248.657500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.252904 (E_RNA) where: Base-Base interactions energy: -167.186 where: short stacking energy: -64.154 Base-Backbone interact. energy: -0.086 local terms energy: -81.980696 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -246.988228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.988228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.223105 (E_RNA) where: Base-Base interactions energy: -171.646 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.707 local terms energy: -74.870704 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -20.983 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -233.249813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.249813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.349680 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -66.351 Base-Backbone interact. energy: -0.110 local terms energy: -74.002449 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -233.875490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.875490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.939814 (E_RNA) where: Base-Base interactions energy: -165.065 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.100 local terms energy: -68.774705 where: bonds (distance) C4'-P energy: -7.044 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -219.101114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.123464 (E_RNA) where: Base-Base interactions energy: -154.348 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.279 local terms energy: -64.496508 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -230.162008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.162008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.337989 (E_RNA) where: Base-Base interactions energy: -157.531 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.002 local terms energy: -72.805463 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -10.935 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -225.718128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.718128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.912008 (E_RNA) where: Base-Base interactions energy: -165.252 where: short stacking energy: -59.537 Base-Backbone interact. energy: 0.661 local terms energy: -61.320493 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -204.206310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.206310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.459026 (E_RNA) where: Base-Base interactions energy: -153.794 where: short stacking energy: -59.383 Base-Backbone interact. energy: -0.046 local terms energy: -50.619194 where: bonds (distance) C4'-P energy: -1.872 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -202.619548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.619548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.003694 (E_RNA) where: Base-Base interactions energy: -144.617 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.019 local terms energy: -58.367720 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -250.816813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.816813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.943979 (E_RNA) where: Base-Base interactions energy: -178.458 where: short stacking energy: -64.262 Base-Backbone interact. energy: -0.396 local terms energy: -72.090495 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -244.042879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.042879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.221102 (E_RNA) where: Base-Base interactions energy: -163.318 where: short stacking energy: -68.558 Base-Backbone interact. energy: -0.149 local terms energy: -80.754305 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -240.806073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.806073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.132625 (E_RNA) where: Base-Base interactions energy: -162.666 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.114 local terms energy: -78.352300 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -243.970728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.970728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.153370 (E_RNA) where: Base-Base interactions energy: -171.078 where: short stacking energy: -69.180 Base-Backbone interact. energy: -0.001 local terms energy: -73.074184 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -230.978437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.978437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.194886 (E_RNA) where: Base-Base interactions energy: -155.956 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.001 local terms energy: -75.237527 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -228.055933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.103322 (E_RNA) where: Base-Base interactions energy: -156.031 where: short stacking energy: -65.694 Base-Backbone interact. energy: -0.014 local terms energy: -72.058467 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -220.405198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.405198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.543679 (E_RNA) where: Base-Base interactions energy: -151.186 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.081 local terms energy: -69.276281 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -215.342678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.342678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.557089 (E_RNA) where: Base-Base interactions energy: -145.712 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.010 local terms energy: -69.834953 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -226.210354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.210354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.471452 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -56.405 Base-Backbone interact. energy: -0.042 local terms energy: -70.982706 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -10.069 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -207.817374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.978604 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -57.375 Base-Backbone interact. energy: 0.006 local terms energy: -63.148369 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -247.951794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.951794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.027679 (E_RNA) where: Base-Base interactions energy: -173.767 where: short stacking energy: -71.001 Base-Backbone interact. energy: -0.102 local terms energy: -74.158370 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -239.827231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.827231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.915026 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.040 local terms energy: -76.248915 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -239.343867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.343867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.392794 (E_RNA) where: Base-Base interactions energy: -167.430 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.001 local terms energy: -71.961807 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -229.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.814023 (E_RNA) where: Base-Base interactions energy: -161.798 where: short stacking energy: -61.575 Base-Backbone interact. energy: -0.189 local terms energy: -67.827566 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -9.226 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -241.011780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.011780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.276393 (E_RNA) where: Base-Base interactions energy: -161.967 where: short stacking energy: -63.789 Base-Backbone interact. energy: -0.012 local terms energy: -79.297856 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -222.526606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.526606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.760197 (E_RNA) where: Base-Base interactions energy: -149.709 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.008 local terms energy: -73.043088 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -225.654825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.654825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.765164 (E_RNA) where: Base-Base interactions energy: -164.954 where: short stacking energy: -68.528 Base-Backbone interact. energy: -0.545 local terms energy: -60.265660 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -8.669 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -19.038 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -211.430158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.430158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.930546 (E_RNA) where: Base-Base interactions energy: -152.433 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.002 local terms energy: -59.495453 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -8.763 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -206.085112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.085112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.209225 (E_RNA) where: Base-Base interactions energy: -148.224 where: short stacking energy: -54.366 Base-Backbone interact. energy: -0.232 local terms energy: -57.753512 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -204.746451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.746451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.054250 (E_RNA) where: Base-Base interactions energy: -139.571 where: short stacking energy: -55.001 Base-Backbone interact. energy: -1.144 local terms energy: -64.339224 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -10.810 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -248.931337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.931337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.147597 (E_RNA) where: Base-Base interactions energy: -175.481 where: short stacking energy: -68.675 Base-Backbone interact. energy: -0.053 local terms energy: -73.614175 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -249.201844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.201844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.222527 (E_RNA) where: Base-Base interactions energy: -177.731 where: short stacking energy: -63.315 Base-Backbone interact. energy: -0.100 local terms energy: -71.391921 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -236.580641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.580641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.923233 (E_RNA) where: Base-Base interactions energy: -167.274 where: short stacking energy: -62.545 Base-Backbone interact. energy: 0.199 local terms energy: -69.848558 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -236.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.637626 (E_RNA) where: Base-Base interactions energy: -160.337 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.007 local terms energy: -76.294205 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -229.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.739209 (E_RNA) where: Base-Base interactions energy: -164.703 where: short stacking energy: -69.280 Base-Backbone interact. energy: 2.111 local terms energy: -67.147647 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -246.071675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.071675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.098226 (E_RNA) where: Base-Base interactions energy: -171.032 where: short stacking energy: -61.665 Base-Backbone interact. energy: -0.031 local terms energy: -75.035018 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -12.293 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -225.172561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.172561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.241438 (E_RNA) where: Base-Base interactions energy: -151.379 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.004 local terms energy: -73.857903 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -222.183710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.183710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.226001 (E_RNA) where: Base-Base interactions energy: -158.389 where: short stacking energy: -65.333 Base-Backbone interact. energy: -0.107 local terms energy: -63.729978 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -208.099608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.099608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.139705 (E_RNA) where: Base-Base interactions energy: -140.122 where: short stacking energy: -51.546 Base-Backbone interact. energy: -0.283 local terms energy: -67.734253 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -209.243479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.243479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443138 (E_RNA) where: Base-Base interactions energy: -144.013 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.061 local terms energy: -65.368500 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -245.749574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.749574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.031473 (E_RNA) where: Base-Base interactions energy: -169.165 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.234 local terms energy: -76.632512 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -243.458674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.458674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.606865 (E_RNA) where: Base-Base interactions energy: -168.463 where: short stacking energy: -59.924 Base-Backbone interact. energy: -0.092 local terms energy: -75.051959 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -241.812199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.812199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.926828 (E_RNA) where: Base-Base interactions energy: -158.281 where: short stacking energy: -67.207 Base-Backbone interact. energy: -0.007 local terms energy: -83.638896 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -235.717574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.717574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.923935 (E_RNA) where: Base-Base interactions energy: -163.669 where: short stacking energy: -66.609 Base-Backbone interact. energy: 0.560 local terms energy: -72.815246 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -224.915601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990697 (E_RNA) where: Base-Base interactions energy: -159.100 where: short stacking energy: -65.635 Base-Backbone interact. energy: -0.128 local terms energy: -65.762667 where: bonds (distance) C4'-P energy: -8.555 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -228.414356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.414356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.511179 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.175 local terms energy: -75.079171 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -19.787 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -221.151406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.151406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.489641 (E_RNA) where: Base-Base interactions energy: -159.298 where: short stacking energy: -66.489 Base-Backbone interact. energy: 0.474 local terms energy: -62.665106 where: bonds (distance) C4'-P energy: -10.277 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -208.336031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.111651 (E_RNA) where: Base-Base interactions energy: -147.688 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.223 local terms energy: -61.200162 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -217.255650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.255650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.359174 (E_RNA) where: Base-Base interactions energy: -150.164 where: short stacking energy: -60.166 Base-Backbone interact. energy: -0.076 local terms energy: -67.119695 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -216.034707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.034707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.083361 (E_RNA) where: Base-Base interactions energy: -151.979 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.009 local terms energy: -64.095570 where: bonds (distance) C4'-P energy: -7.991 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -251.241915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.241915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.413022 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -62.028 Base-Backbone interact. energy: -0.042 local terms energy: -73.434373 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -245.460269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.460269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.549611 (E_RNA) where: Base-Base interactions energy: -163.205 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.012 local terms energy: -82.332817 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -236.247498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.247498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.474725 (E_RNA) where: Base-Base interactions energy: -159.461 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.003 local terms energy: -77.010161 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -235.746215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.746215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.756499 (E_RNA) where: Base-Base interactions energy: -162.213 where: short stacking energy: -68.966 Base-Backbone interact. energy: -0.118 local terms energy: -73.425370 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -234.818426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.818426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.835239 (E_RNA) where: Base-Base interactions energy: -161.753 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.104 local terms energy: -72.978231 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -21.186 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -215.612541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.612541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.793841 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.339 local terms energy: -68.684680 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -223.863994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.863994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189074 (E_RNA) where: Base-Base interactions energy: -147.709 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.424 local terms energy: -76.056807 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -219.987269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.987269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.204759 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.083 local terms energy: -68.159688 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -11.407 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -219.443801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.443801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945655 (E_RNA) where: Base-Base interactions energy: -151.178 where: short stacking energy: -60.401 Base-Backbone interact. energy: -0.016 local terms energy: -68.751849 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -202.935249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.935249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.689595 (E_RNA) where: Base-Base interactions energy: -144.040 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.000 local terms energy: -59.648814 where: bonds (distance) C4'-P energy: -8.823 bonds (distance) P-C4' energy: -12.338 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -249.067213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.067213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.175249 (E_RNA) where: Base-Base interactions energy: -168.611 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.099 local terms energy: -80.465292 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -238.103090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.103090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.134878 (E_RNA) where: Base-Base interactions energy: -158.818 where: short stacking energy: -69.276 Base-Backbone interact. energy: -0.033 local terms energy: -79.284110 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -242.102869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.104896 (E_RNA) where: Base-Base interactions energy: -168.713 where: short stacking energy: -66.235 Base-Backbone interact. energy: -0.111 local terms energy: -73.281181 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -238.959614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.963778 (E_RNA) where: Base-Base interactions energy: -162.857 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.454 local terms energy: -75.651937 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -227.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905298 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -60.950 Base-Backbone interact. energy: -0.389 local terms energy: -68.720452 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -226.350847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.350847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.575696 (E_RNA) where: Base-Base interactions energy: -166.576 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.858 local terms energy: -59.141512 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -6.358 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -223.812064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.812064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.911341 (E_RNA) where: Base-Base interactions energy: -151.172 where: short stacking energy: -63.869 Base-Backbone interact. energy: 0.009 local terms energy: -72.748748 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -227.757951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.757951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.832521 (E_RNA) where: Base-Base interactions energy: -160.300 where: short stacking energy: -56.342 Base-Backbone interact. energy: -0.036 local terms energy: -67.497061 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -216.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.241996 (E_RNA) where: Base-Base interactions energy: -147.035 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.001 local terms energy: -69.206000 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -213.538441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.538441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558574 (E_RNA) where: Base-Base interactions energy: -147.341 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.078 local terms energy: -66.139166 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -243.569168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.569168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.613551 (E_RNA) where: Base-Base interactions energy: -173.730 where: short stacking energy: -66.439 Base-Backbone interact. energy: 4.049 local terms energy: -73.932592 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -246.575067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.749360 (E_RNA) where: Base-Base interactions energy: -164.261 where: short stacking energy: -70.824 Base-Backbone interact. energy: -0.124 local terms energy: -82.364351 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -235.467268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.467268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.606828 (E_RNA) where: Base-Base interactions energy: -164.356 where: short stacking energy: -66.241 Base-Backbone interact. energy: -0.003 local terms energy: -71.248289 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -234.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.113646 (E_RNA) where: Base-Base interactions energy: -165.684 where: short stacking energy: -62.831 Base-Backbone interact. energy: 0.060 local terms energy: -69.490366 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -233.122876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.122876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.502650 (E_RNA) where: Base-Base interactions energy: -157.496 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.100 local terms energy: -75.906403 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -20.505 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -227.134056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.134056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.292106 (E_RNA) where: Base-Base interactions energy: -158.101 where: short stacking energy: -58.454 Base-Backbone interact. energy: -0.007 local terms energy: -69.184461 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -16.955 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -230.897297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.897297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.012301 (E_RNA) where: Base-Base interactions energy: -160.838 where: short stacking energy: -69.639 Base-Backbone interact. energy: -0.001 local terms energy: -70.173280 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -9.446 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -218.875363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.875363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.971521 (E_RNA) where: Base-Base interactions energy: -152.782 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.001 local terms energy: -66.189050 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -197.087851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.087851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.204522 (E_RNA) where: Base-Base interactions energy: -132.896 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.022 local terms energy: -64.286070 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -220.590196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.590196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628731 (E_RNA) where: Base-Base interactions energy: -152.103 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.091 local terms energy: -68.434895 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -242.687536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.687536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.695556 (E_RNA) where: Base-Base interactions energy: -171.757 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.117 local terms energy: -70.821877 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -245.709917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.709917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.101081 (E_RNA) where: Base-Base interactions energy: -169.607 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.028 local terms energy: -76.465579 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -238.237077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.237077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.319175 (E_RNA) where: Base-Base interactions energy: -162.553 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.054 local terms energy: -75.711838 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -232.218116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.218116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.959959 (E_RNA) where: Base-Base interactions energy: -160.332 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.174 local terms energy: -72.454046 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -238.208698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.208698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.370160 (E_RNA) where: Base-Base interactions energy: -162.601 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.004 local terms energy: -75.765121 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -228.876133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.876133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.919820 (E_RNA) where: Base-Base interactions energy: -156.550 where: short stacking energy: -64.837 Base-Backbone interact. energy: -0.045 local terms energy: -72.325324 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -233.760125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.760125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814073 (E_RNA) where: Base-Base interactions energy: -156.482 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.074 local terms energy: -77.258415 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -224.643402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.652457 (E_RNA) where: Base-Base interactions energy: -159.841 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.000 local terms energy: -64.811498 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -210.833059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.833059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.848443 (E_RNA) where: Base-Base interactions energy: -141.123 where: short stacking energy: -58.175 Base-Backbone interact. energy: -0.099 local terms energy: -69.626593 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -200.686443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.686443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.698858 (E_RNA) where: Base-Base interactions energy: -139.982 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.862 local terms energy: -59.855032 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -253.295381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.337596 (E_RNA) where: Base-Base interactions energy: -182.640 where: short stacking energy: -72.412 Base-Backbone interact. energy: -0.189 local terms energy: -70.509276 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -242.328586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.328586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.598021 (E_RNA) where: Base-Base interactions energy: -174.178 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.133 local terms energy: -68.286229 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -236.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.962815 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -65.295 Base-Backbone interact. energy: -0.103 local terms energy: -77.095641 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -19.536 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -233.298276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.298276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.329504 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -62.574 Base-Backbone interact. energy: -0.108 local terms energy: -71.367755 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -233.543139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.543139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.594934 (E_RNA) where: Base-Base interactions energy: -169.843 where: short stacking energy: -63.905 Base-Backbone interact. energy: -0.115 local terms energy: -63.637244 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -0.303 tors. eta vs tors. theta energy: -21.828 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -231.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.548050 (E_RNA) where: Base-Base interactions energy: -163.389 where: short stacking energy: -66.099 Base-Backbone interact. energy: -0.003 local terms energy: -68.156430 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -230.235520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.235520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.400532 (E_RNA) where: Base-Base interactions energy: -156.762 where: short stacking energy: -60.974 Base-Backbone interact. energy: -0.078 local terms energy: -73.560510 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -224.874612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732370 (E_RNA) where: Base-Base interactions energy: -162.453 where: short stacking energy: -58.844 Base-Backbone interact. energy: -0.004 local terms energy: -63.275544 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -214.037250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.037250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.136514 (E_RNA) where: Base-Base interactions energy: -144.291 where: short stacking energy: -59.895 Base-Backbone interact. energy: -0.195 local terms energy: -69.650745 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -189.679784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.679784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.081568 (E_RNA) where: Base-Base interactions energy: -136.235 where: short stacking energy: -50.223 Base-Backbone interact. energy: -0.030 local terms energy: -53.816801 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -249.504351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.504351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.926447 (E_RNA) where: Base-Base interactions energy: -177.621 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.017 local terms energy: -72.288545 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -246.017678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.017678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.139698 (E_RNA) where: Base-Base interactions energy: -168.384 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.091 local terms energy: -77.664881 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -240.842326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.842326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948809 (E_RNA) where: Base-Base interactions energy: -166.846 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.170 local terms energy: -73.932557 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -20.061 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -239.840307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.840307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.958609 (E_RNA) where: Base-Base interactions energy: -171.162 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.097 local terms energy: -68.699859 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -10.881 flat angles C4'-P-C4' energy: -14.254 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -237.252859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.252859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.388612 (E_RNA) where: Base-Base interactions energy: -168.145 where: short stacking energy: -67.950 Base-Backbone interact. energy: -0.080 local terms energy: -69.164003 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -235.389467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.389467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.831351 (E_RNA) where: Base-Base interactions energy: -171.986 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.359 local terms energy: -63.485716 where: bonds (distance) C4'-P energy: -9.429 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -221.890202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.890202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.025995 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.006 local terms energy: -75.513501 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -223.089231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.275821 (E_RNA) where: Base-Base interactions energy: -160.159 where: short stacking energy: -55.152 Base-Backbone interact. energy: -0.023 local terms energy: -63.093890 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -8.560 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -227.621954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.621954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.821610 (E_RNA) where: Base-Base interactions energy: -152.515 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.005 local terms energy: -75.302075 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -213.746384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.746384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.787426 (E_RNA) where: Base-Base interactions energy: -149.488 where: short stacking energy: -61.395 Base-Backbone interact. energy: -0.339 local terms energy: -63.960214 where: bonds (distance) C4'-P energy: -7.595 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -245.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.948655 (E_RNA) where: Base-Base interactions energy: -177.994 where: short stacking energy: -71.163 Base-Backbone interact. energy: -0.098 local terms energy: -67.856566 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -239.574630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.574630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807778 (E_RNA) where: Base-Base interactions energy: -170.578 where: short stacking energy: -65.204 Base-Backbone interact. energy: 1.985 local terms energy: -71.214449 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.132 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -239.809329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.809329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.123734 (E_RNA) where: Base-Base interactions energy: -164.636 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.529 local terms energy: -74.959385 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -237.813622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.162820 (E_RNA) where: Base-Base interactions energy: -159.969 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.004 local terms energy: -78.189888 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -236.344449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.344449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.681892 (E_RNA) where: Base-Base interactions energy: -168.856 where: short stacking energy: -63.030 Base-Backbone interact. energy: -0.250 local terms energy: -67.575916 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -222.999581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.300038 (E_RNA) where: Base-Base interactions energy: -150.837 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.291 local terms energy: -72.172435 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -228.011099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.011099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.201600 (E_RNA) where: Base-Base interactions energy: -158.813 where: short stacking energy: -56.736 Base-Backbone interact. energy: -0.108 local terms energy: -69.280620 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -219.028542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.028542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.569317 (E_RNA) where: Base-Base interactions energy: -152.550 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.096 local terms energy: -66.922991 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -216.912328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.912328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046970 (E_RNA) where: Base-Base interactions energy: -146.581 where: short stacking energy: -59.382 Base-Backbone interact. energy: -0.014 local terms energy: -70.451796 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -217.327565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.327565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.944637 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.003 local terms energy: -60.707687 where: bonds (distance) C4'-P energy: -6.899 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -247.073305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.073305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.149033 (E_RNA) where: Base-Base interactions energy: -177.335 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.036 local terms energy: -69.778896 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -245.958827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.958827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.049508 (E_RNA) where: Base-Base interactions energy: -172.360 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.002 local terms energy: -73.687496 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -245.994482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.994482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.205347 (E_RNA) where: Base-Base interactions energy: -169.058 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.054 local terms energy: -77.092792 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -233.526121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.526121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.572387 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.129 local terms energy: -73.125849 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -226.729322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.729322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.821164 (E_RNA) where: Base-Base interactions energy: -150.082 where: short stacking energy: -62.468 Base-Backbone interact. energy: -0.155 local terms energy: -76.584100 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -229.778994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.778994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.864628 (E_RNA) where: Base-Base interactions energy: -156.466 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.097 local terms energy: -73.301872 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -221.378386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.378386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.654753 (E_RNA) where: Base-Base interactions energy: -147.832 where: short stacking energy: -61.390 Base-Backbone interact. energy: -0.014 local terms energy: -73.808777 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -216.799507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.967429 (E_RNA) where: Base-Base interactions energy: -153.973 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.164 local terms energy: -62.830582 where: bonds (distance) C4'-P energy: -8.844 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -213.446519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.446519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.549656 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.091 local terms energy: -70.436589 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -218.695677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.695677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.189248 (E_RNA) where: Base-Base interactions energy: -142.577 where: short stacking energy: -56.236 Base-Backbone interact. energy: -0.090 local terms energy: -76.523031 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -243.037160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.037160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.498232 (E_RNA) where: Base-Base interactions energy: -167.205 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.009 local terms energy: -76.284783 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -242.750222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.750222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.935042 (E_RNA) where: Base-Base interactions energy: -171.437 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.261 local terms energy: -71.237432 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -244.228189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.228189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.314626 (E_RNA) where: Base-Base interactions energy: -170.430 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.018 local terms energy: -73.866992 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -238.388194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.388194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.631158 (E_RNA) where: Base-Base interactions energy: -166.089 where: short stacking energy: -63.648 Base-Backbone interact. energy: 1.768 local terms energy: -74.310460 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -239.452623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.452623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.490612 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.028 local terms energy: -76.660983 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -232.047566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.047566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636744 (E_RNA) where: Base-Base interactions energy: -165.196 where: short stacking energy: -64.350 Base-Backbone interact. energy: -0.077 local terms energy: -67.364055 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -227.453231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.453231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.713973 (E_RNA) where: Base-Base interactions energy: -160.607 where: short stacking energy: -55.726 Base-Backbone interact. energy: -0.223 local terms energy: -66.883983 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -223.225201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.225201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.125417 (E_RNA) where: Base-Base interactions energy: -150.902 where: short stacking energy: -58.053 Base-Backbone interact. energy: 1.235 local terms energy: -74.458776 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -214.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871548 (E_RNA) where: Base-Base interactions energy: -146.660 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.007 local terms energy: -68.204846 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -209.717252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.717252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.826556 (E_RNA) where: Base-Base interactions energy: -145.385 where: short stacking energy: -53.896 Base-Backbone interact. energy: -0.049 local terms energy: -64.392837 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -246.312168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.312168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.405454 (E_RNA) where: Base-Base interactions energy: -164.182 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.003 local terms energy: -82.220476 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -239.228216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.228216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.303697 (E_RNA) where: Base-Base interactions energy: -167.544 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.007 local terms energy: -71.752856 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -235.318980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.318980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.460067 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -60.423 Base-Backbone interact. energy: 1.861 local terms energy: -67.977655 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -15.295 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -238.922865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.055626 (E_RNA) where: Base-Base interactions energy: -162.335 where: short stacking energy: -71.189 Base-Backbone interact. energy: 0.020 local terms energy: -76.741015 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -237.386703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.514393 (E_RNA) where: Base-Base interactions energy: -164.832 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.036 local terms energy: -72.646663 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -226.223085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.223085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.311498 (E_RNA) where: Base-Base interactions energy: -160.145 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.025 local terms energy: -66.141992 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -223.070678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.070678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.246787 (E_RNA) where: Base-Base interactions energy: -153.327 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.042 local terms energy: -69.878005 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -216.143239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.143239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.480836 (E_RNA) where: Base-Base interactions energy: -148.912 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.052 local terms energy: -67.516535 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -211.005780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.065099 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.016 local terms energy: -60.605785 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -216.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.254999 (E_RNA) where: Base-Base interactions energy: -154.827 where: short stacking energy: -59.384 Base-Backbone interact. energy: -0.092 local terms energy: -61.336338 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -250.433417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.433417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.444428 (E_RNA) where: Base-Base interactions energy: -174.635 where: short stacking energy: -64.856 Base-Backbone interact. energy: -0.413 local terms energy: -75.395999 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -237.173602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.173602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.342895 (E_RNA) where: Base-Base interactions energy: -159.995 where: short stacking energy: -65.303 Base-Backbone interact. energy: -0.002 local terms energy: -77.346350 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -242.676862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.676862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.885561 (E_RNA) where: Base-Base interactions energy: -171.315 where: short stacking energy: -65.244 Base-Backbone interact. energy: -0.039 local terms energy: -71.531697 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -237.025267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.025267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.089771 (E_RNA) where: Base-Base interactions energy: -160.235 where: short stacking energy: -60.044 Base-Backbone interact. energy: -0.147 local terms energy: -76.707390 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -228.553814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.553814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.616011 (E_RNA) where: Base-Base interactions energy: -156.718 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.114 local terms energy: -71.784314 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -21.911 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -228.810638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.810638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.087832 (E_RNA) where: Base-Base interactions energy: -158.313 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.106 local terms energy: -70.669180 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -218.894400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.894400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403746 (E_RNA) where: Base-Base interactions energy: -146.771 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.166 local terms energy: -72.466760 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -210.623039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.623039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.158689 (E_RNA) where: Base-Base interactions energy: -150.617 where: short stacking energy: -60.980 Base-Backbone interact. energy: -0.083 local terms energy: -60.458943 where: bonds (distance) C4'-P energy: -6.489 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -205.881049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.881049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.909952 (E_RNA) where: Base-Base interactions energy: -143.991 where: short stacking energy: -57.765 Base-Backbone interact. energy: -0.106 local terms energy: -61.813232 where: bonds (distance) C4'-P energy: -10.132 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -212.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.519446 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -53.042 Base-Backbone interact. energy: -0.093 local terms energy: -64.674495 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -244.213516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.213516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.359331 (E_RNA) where: Base-Base interactions energy: -167.354 where: short stacking energy: -69.689 Base-Backbone interact. energy: -0.071 local terms energy: -76.934576 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -242.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.210682 (E_RNA) where: Base-Base interactions energy: -170.073 where: short stacking energy: -70.805 Base-Backbone interact. energy: -0.006 local terms energy: -72.132262 where: bonds (distance) C4'-P energy: -10.292 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -241.129966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.129966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.293359 (E_RNA) where: Base-Base interactions energy: -159.353 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.003 local terms energy: -81.937348 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -225.394643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.394643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562560 (E_RNA) where: Base-Base interactions energy: -151.075 where: short stacking energy: -57.729 Base-Backbone interact. energy: -0.172 local terms energy: -74.315135 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -228.435151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.435151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.535938 (E_RNA) where: Base-Base interactions energy: -159.409 where: short stacking energy: -66.993 Base-Backbone interact. energy: 0.520 local terms energy: -69.647053 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -219.134814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.134814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.658084 (E_RNA) where: Base-Base interactions energy: -149.950 where: short stacking energy: -58.343 Base-Backbone interact. energy: -0.046 local terms energy: -69.662440 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -218.801881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.801881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.091536 (E_RNA) where: Base-Base interactions energy: -149.924 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.010 local terms energy: -69.157793 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -216.456212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.565676 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -65.247 Base-Backbone interact. energy: -0.528 local terms energy: -53.338462 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -198.235390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.235390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.444172 (E_RNA) where: Base-Base interactions energy: -135.325 where: short stacking energy: -42.164 Base-Backbone interact. energy: -0.012 local terms energy: -63.107781 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -212.243591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.243591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289419 (E_RNA) where: Base-Base interactions energy: -143.228 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.091 local terms energy: -68.971141 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -243.337258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.337258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.415292 (E_RNA) where: Base-Base interactions energy: -168.653 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.097 local terms energy: -74.664701 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -244.092280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.092280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.174706 (E_RNA) where: Base-Base interactions energy: -168.482 where: short stacking energy: -65.612 Base-Backbone interact. energy: -0.009 local terms energy: -75.683452 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -241.700822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.700822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.058253 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -67.631 Base-Backbone interact. energy: -0.005 local terms energy: -78.448950 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -233.674637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.674637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.753143 (E_RNA) where: Base-Base interactions energy: -160.165 where: short stacking energy: -61.201 Base-Backbone interact. energy: -0.040 local terms energy: -73.547564 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -232.293018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.293018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.454046 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -62.941 Base-Backbone interact. energy: -0.080 local terms energy: -70.488879 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -217.948448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031541 (E_RNA) where: Base-Base interactions energy: -152.961 where: short stacking energy: -55.819 Base-Backbone interact. energy: 2.246 local terms energy: -67.315743 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -232.128419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.128419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.247716 (E_RNA) where: Base-Base interactions energy: -170.618 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.042 local terms energy: -61.587468 where: bonds (distance) C4'-P energy: -4.645 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -214.814092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.814092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.391453 (E_RNA) where: Base-Base interactions energy: -149.385 where: short stacking energy: -54.870 Base-Backbone interact. energy: -1.514 local terms energy: -64.492097 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -217.651064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.651064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.710452 (E_RNA) where: Base-Base interactions energy: -149.828 where: short stacking energy: -61.203 Base-Backbone interact. energy: -0.009 local terms energy: -67.873088 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -19.286 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -206.986727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.986727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.707724 (E_RNA) where: Base-Base interactions energy: -150.003 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.030 local terms energy: -57.674934 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -15.161 Dist. restrs. and SS energy: 0.721 (S_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: 441 Temperature: 0.900000 Total energy: -254.388168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.388168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.482845 (E_RNA) where: Base-Base interactions energy: -182.103 where: short stacking energy: -67.542 Base-Backbone interact. energy: 0.686 local terms energy: -73.065708 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -247.056361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.056361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.204827 (E_RNA) where: Base-Base interactions energy: -176.990 where: short stacking energy: -71.501 Base-Backbone interact. energy: -0.017 local terms energy: -70.197229 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -247.699659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.781698 (E_RNA) where: Base-Base interactions energy: -171.665 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.010 local terms energy: -76.106447 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -238.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.304386 (E_RNA) where: Base-Base interactions energy: -163.192 where: short stacking energy: -68.798 Base-Backbone interact. energy: -0.001 local terms energy: -75.111627 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -236.287154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.287154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.366717 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.372 local terms energy: -80.091815 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -232.816092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.816092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.141505 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -62.359 Base-Backbone interact. energy: -0.333 local terms energy: -60.745500 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -9.755 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -229.026752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.068145 (E_RNA) where: Base-Base interactions energy: -163.507 where: short stacking energy: -57.316 Base-Backbone interact. energy: 0.081 local terms energy: -65.641515 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -212.463515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.463515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.894723 (E_RNA) where: Base-Base interactions energy: -147.762 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.059 local terms energy: -65.073809 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -217.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.263351 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -58.394 Base-Backbone interact. energy: 0.878 local terms energy: -64.359481 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -221.108865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.458242 (E_RNA) where: Base-Base interactions energy: -154.895 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.088 local terms energy: -66.475968 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -246.810643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.810643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.874451 (E_RNA) where: Base-Base interactions energy: -169.006 where: short stacking energy: -72.266 Base-Backbone interact. energy: -0.001 local terms energy: -77.867077 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -249.536433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.536433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.659097 (E_RNA) where: Base-Base interactions energy: -178.983 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.000 local terms energy: -70.675900 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -18.560 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -240.334248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.334248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.490553 (E_RNA) where: Base-Base interactions energy: -165.754 where: short stacking energy: -60.571 Base-Backbone interact. energy: 0.474 local terms energy: -75.211127 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -227.983286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.983286 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.000 local terms energy: -69.821958 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -230.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.876215 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -67.502 Base-Backbone interact. energy: -0.029 local terms energy: -69.150065 where: bonds (distance) C4'-P energy: -8.232 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -221.914797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978267 (E_RNA) where: Base-Base interactions energy: -149.047 where: short stacking energy: -60.084 Base-Backbone interact. energy: 1.120 local terms energy: -74.051187 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -12.913 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -225.054861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.418163 (E_RNA) where: Base-Base interactions energy: -153.300 where: short stacking energy: -72.338 Base-Backbone interact. energy: -0.003 local terms energy: -72.115416 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -222.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.371067 (E_RNA) where: Base-Base interactions energy: -148.368 where: short stacking energy: -63.708 Base-Backbone interact. energy: -0.008 local terms energy: -73.995852 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -221.306629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.306629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.336483 (E_RNA) where: Base-Base interactions energy: -152.313 where: short stacking energy: -65.239 Base-Backbone interact. energy: -0.073 local terms energy: -68.950449 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -211.113514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.113514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.483885 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -63.702 Base-Backbone interact. energy: 1.902 local terms energy: -66.140826 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -245.903414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.903414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.903414 (E_RNA) where: Base-Base interactions energy: -176.607 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.003 local terms energy: -69.293105 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -18.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -249.418431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.418431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.490725 (E_RNA) where: Base-Base interactions energy: -182.578 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.002 local terms energy: -66.911056 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -251.651921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.651921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829826 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.007 local terms energy: -70.482079 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -237.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.745716 (E_RNA) where: Base-Base interactions energy: -170.917 where: short stacking energy: -69.224 Base-Backbone interact. energy: -0.236 local terms energy: -66.593472 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -238.783005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.783005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.085069 (E_RNA) where: Base-Base interactions energy: -160.453 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.052 local terms energy: -78.579358 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -227.538563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.583657 (E_RNA) where: Base-Base interactions energy: -165.606 where: short stacking energy: -67.866 Base-Backbone interact. energy: -0.008 local terms energy: -61.969550 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -11.232 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -225.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.471263 (E_RNA) where: Base-Base interactions energy: -153.219 where: short stacking energy: -56.537 Base-Backbone interact. energy: 0.282 local terms energy: -72.534040 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -218.892075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.892075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.047464 (E_RNA) where: Base-Base interactions energy: -153.273 where: short stacking energy: -62.044 Base-Backbone interact. energy: -0.026 local terms energy: -65.748434 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -10.780 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -208.483112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.384475 (E_RNA) where: Base-Base interactions energy: -142.704 where: short stacking energy: -59.170 Base-Backbone interact. energy: -0.407 local terms energy: -66.273444 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -18.833 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -225.879476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.060830 (E_RNA) where: Base-Base interactions energy: -157.887 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.053 local terms energy: -68.120536 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -252.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.882255 (E_RNA) where: Base-Base interactions energy: -175.547 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.072 local terms energy: -77.263216 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -241.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.695376 (E_RNA) where: Base-Base interactions energy: -175.954 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.010 local terms energy: -65.732093 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -243.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.465836 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.113 local terms energy: -74.202993 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -243.655247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872396 (E_RNA) where: Base-Base interactions energy: -163.695 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.095 local terms energy: -80.082375 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -230.467884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.467884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.776989 (E_RNA) where: Base-Base interactions energy: -154.561 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.001 local terms energy: -76.215004 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -228.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.888806 (E_RNA) where: Base-Base interactions energy: -158.353 where: short stacking energy: -66.025 Base-Backbone interact. energy: -0.018 local terms energy: -70.517780 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -225.798082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.798082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.192512 (E_RNA) where: Base-Base interactions energy: -156.609 where: short stacking energy: -64.862 Base-Backbone interact. energy: -0.013 local terms energy: -69.570390 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -219.370227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.370227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.419498 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.059 local terms energy: -66.709374 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -212.079561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.079561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.110303 (E_RNA) where: Base-Base interactions energy: -148.877 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.224 local terms energy: -63.009173 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -219.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.295179 (E_RNA) where: Base-Base interactions energy: -150.177 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.112 local terms energy: -69.006725 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -248.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.525692 (E_RNA) where: Base-Base interactions energy: -169.216 where: short stacking energy: -72.794 Base-Backbone interact. energy: -0.003 local terms energy: -79.306787 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -250.896704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.896704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.963883 (E_RNA) where: Base-Base interactions energy: -171.155 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.023 local terms energy: -79.785691 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -244.987939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.987939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.926976 (E_RNA) where: Base-Base interactions energy: -171.835 where: short stacking energy: -55.225 Base-Backbone interact. energy: 0.192 local terms energy: -74.284203 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -237.196756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.196756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.204139 (E_RNA) where: Base-Base interactions energy: -162.504 where: short stacking energy: -66.654 Base-Backbone interact. energy: -0.039 local terms energy: -74.661558 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -18.575 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -235.521109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.521109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.950555 (E_RNA) where: Base-Base interactions energy: -156.074 where: short stacking energy: -61.205 Base-Backbone interact. energy: 0.531 local terms energy: -80.407244 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -239.598023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.598023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.262511 (E_RNA) where: Base-Base interactions energy: -166.413 where: short stacking energy: -48.302 Base-Backbone interact. energy: -0.100 local terms energy: -73.749705 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -227.697861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.697861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028485 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -57.120 Base-Backbone interact. energy: -0.096 local terms energy: -72.029219 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -213.226867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.226867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.523074 (E_RNA) where: Base-Base interactions energy: -145.845 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.002 local terms energy: -67.676567 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -209.129938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.743479 (E_RNA) where: Base-Base interactions energy: -141.785 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.084 local terms energy: -67.874671 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -204.963512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.963512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.018865 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.455 local terms energy: -69.939946 where: bonds (distance) C4'-P energy: -7.914 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -244.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.702286 (E_RNA) where: Base-Base interactions energy: -165.746 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.001 local terms energy: -79.955048 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -243.770634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.770634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.034299 (E_RNA) where: Base-Base interactions energy: -170.478 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.009 local terms energy: -73.547300 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -234.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.102477 (E_RNA) where: Base-Base interactions energy: -161.134 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.129 local terms energy: -73.839121 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -235.622692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.927534 (E_RNA) where: Base-Base interactions energy: -166.226 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.117 local terms energy: -69.584609 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -230.155042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.155042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188002 (E_RNA) where: Base-Base interactions energy: -156.018 where: short stacking energy: -62.387 Base-Backbone interact. energy: 0.260 local terms energy: -74.429581 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -229.733364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.733364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.764285 (E_RNA) where: Base-Base interactions energy: -161.936 where: short stacking energy: -59.869 Base-Backbone interact. energy: -0.197 local terms energy: -67.631233 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -8.232 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -227.801317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.801317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.304238 (E_RNA) where: Base-Base interactions energy: -159.786 where: short stacking energy: -55.554 Base-Backbone interact. energy: 1.217 local terms energy: -69.735416 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -212.556714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.556714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775364 (E_RNA) where: Base-Base interactions energy: -146.358 where: short stacking energy: -54.807 Base-Backbone interact. energy: -0.159 local terms energy: -66.257727 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -224.234009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.234009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.307258 (E_RNA) where: Base-Base interactions energy: -149.215 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.016 local terms energy: -75.076035 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -215.881114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.950170 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -58.209 Base-Backbone interact. energy: -0.016 local terms energy: -71.760949 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -247.402593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.402593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.617805 (E_RNA) where: Base-Base interactions energy: -175.053 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.099 local terms energy: -72.465583 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -247.453746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.453746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.467416 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -64.549 Base-Backbone interact. energy: -0.008 local terms energy: -70.273970 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -244.532316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.532316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.690683 (E_RNA) where: Base-Base interactions energy: -164.014 where: short stacking energy: -63.713 Base-Backbone interact. energy: -0.142 local terms energy: -80.534730 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -229.782610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.782610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.074215 (E_RNA) where: Base-Base interactions energy: -151.705 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.193 local terms energy: -78.176180 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -236.393745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.393745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899313 (E_RNA) where: Base-Base interactions energy: -165.402 where: short stacking energy: -65.589 Base-Backbone interact. energy: -0.026 local terms energy: -71.471024 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -230.919676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.090899 (E_RNA) where: Base-Base interactions energy: -165.199 where: short stacking energy: -61.371 Base-Backbone interact. energy: 0.134 local terms energy: -66.025575 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -11.638 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -217.785269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.785269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.930348 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.096 local terms energy: -68.081884 where: bonds (distance) C4'-P energy: -7.173 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -220.393484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.393484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.936798 (E_RNA) where: Base-Base interactions energy: -149.632 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.006 local terms energy: -71.298758 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -213.593728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.593728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.098744 (E_RNA) where: Base-Base interactions energy: -146.869 where: short stacking energy: -54.435 Base-Backbone interact. energy: 0.388 local terms energy: -67.617479 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -213.613669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.613669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.768839 (E_RNA) where: Base-Base interactions energy: -151.158 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.056 local terms energy: -62.555047 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -249.370674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.370674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.604459 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -68.812 Base-Backbone interact. energy: 0.104 local terms energy: -72.287422 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -16.807 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -243.853158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.972036 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.031 local terms energy: -73.882337 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -243.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.431699 (E_RNA) where: Base-Base interactions energy: -170.177 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.119 local terms energy: -73.135385 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -231.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.182732 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.069 local terms energy: -69.639332 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -235.138617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.138617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.191709 (E_RNA) where: Base-Base interactions energy: -163.342 where: short stacking energy: -64.500 Base-Backbone interact. energy: -0.124 local terms energy: -71.725307 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -230.610720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.987011 (E_RNA) where: Base-Base interactions energy: -162.005 where: short stacking energy: -60.429 Base-Backbone interact. energy: -0.077 local terms energy: -68.904933 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -18.146 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -227.983920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.045459 (E_RNA) where: Base-Base interactions energy: -159.847 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.003 local terms energy: -68.195301 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -221.613228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.613228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.702918 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.635 local terms energy: -67.672142 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -207.059584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.059584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.334632 (E_RNA) where: Base-Base interactions energy: -142.672 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.051 local terms energy: -64.611739 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -10.897 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -209.096292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.096292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.582792 (E_RNA) where: Base-Base interactions energy: -141.083 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.099 local terms energy: -68.401412 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -16.263 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -252.793568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.793568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.849063 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -66.074 Base-Backbone interact. energy: -0.012 local terms energy: -74.755567 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -243.537530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.537530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.688744 (E_RNA) where: Base-Base interactions energy: -172.424 where: short stacking energy: -70.395 Base-Backbone interact. energy: -0.088 local terms energy: -71.176523 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -237.153016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.153016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.249237 (E_RNA) where: Base-Base interactions energy: -164.561 where: short stacking energy: -64.407 Base-Backbone interact. energy: -0.353 local terms energy: -72.335680 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -245.288226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.288226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.541225 (E_RNA) where: Base-Base interactions energy: -174.721 where: short stacking energy: -68.443 Base-Backbone interact. energy: -0.010 local terms energy: -70.810370 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -223.887146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.887146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.159966 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.000 local terms energy: -67.270575 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -234.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.071294 (E_RNA) where: Base-Base interactions energy: -160.299 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.240 local terms energy: -74.531673 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -19.562 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -226.222540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.536168 (E_RNA) where: Base-Base interactions energy: -161.505 where: short stacking energy: -67.973 Base-Backbone interact. energy: -0.049 local terms energy: -64.982698 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -8.068 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -221.167863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.167863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.307646 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.036 local terms energy: -68.001412 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -200.058054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.058054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.219059 (E_RNA) where: Base-Base interactions energy: -138.842 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.023 local terms energy: -63.354264 where: bonds (distance) C4'-P energy: -8.269 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -16.683 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -211.307320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.307320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423277 (E_RNA) where: Base-Base interactions energy: -150.078 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.001 local terms energy: -61.344118 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -245.215258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.215258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.293884 (E_RNA) where: Base-Base interactions energy: -166.910 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.013 local terms energy: -78.370195 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -239.335342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.335342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.669566 (E_RNA) where: Base-Base interactions energy: -166.324 where: short stacking energy: -69.831 Base-Backbone interact. energy: -0.000 local terms energy: -73.345581 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -234.748593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.748593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.125234 (E_RNA) where: Base-Base interactions energy: -163.228 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.001 local terms energy: -71.895558 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -240.994126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.994126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.128694 (E_RNA) where: Base-Base interactions energy: -173.129 where: short stacking energy: -56.141 Base-Backbone interact. energy: -0.192 local terms energy: -67.808097 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -224.756651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.756651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.971802 (E_RNA) where: Base-Base interactions energy: -155.977 where: short stacking energy: -61.682 Base-Backbone interact. energy: -0.035 local terms energy: -68.960465 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -235.909994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.909994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.982270 (E_RNA) where: Base-Base interactions energy: -172.302 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.101 local terms energy: -63.578414 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -215.008897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.008897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.192631 (E_RNA) where: Base-Base interactions energy: -151.119 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.384 local terms energy: -63.689786 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -234.193091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.193091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.219336 (E_RNA) where: Base-Base interactions energy: -168.379 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.075 local terms energy: -65.764902 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -219.099377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.099377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.808561 (E_RNA) where: Base-Base interactions energy: -148.391 where: short stacking energy: -62.424 Base-Backbone interact. energy: -0.001 local terms energy: -71.416188 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -21.302 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -220.801779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.801779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.007749 (E_RNA) where: Base-Base interactions energy: -152.261 where: short stacking energy: -64.045 Base-Backbone interact. energy: -0.116 local terms energy: -68.630989 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -10.326 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -240.134599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.134599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.202640 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -66.872 Base-Backbone interact. energy: 0.319 local terms energy: -76.363112 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -237.709582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.709582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734804 (E_RNA) where: Base-Base interactions energy: -163.326 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.005 local terms energy: -74.403751 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -239.843523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.976919 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -65.022 Base-Backbone interact. energy: -0.077 local terms energy: -70.454963 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -239.068735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.068735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505343 (E_RNA) where: Base-Base interactions energy: -165.674 where: short stacking energy: -64.430 Base-Backbone interact. energy: 0.332 local terms energy: -74.162688 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -236.563751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.563751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.687524 (E_RNA) where: Base-Base interactions energy: -167.835 where: short stacking energy: -59.127 Base-Backbone interact. energy: -0.148 local terms energy: -68.704228 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -19.102 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -222.297088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.297088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.753613 (E_RNA) where: Base-Base interactions energy: -149.805 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.383 local terms energy: -72.565542 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -9.292 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -226.156211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.885746 (E_RNA) where: Base-Base interactions energy: -158.717 where: short stacking energy: -63.135 Base-Backbone interact. energy: 0.081 local terms energy: -68.250332 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -214.071309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.071309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.579102 (E_RNA) where: Base-Base interactions energy: -148.693 where: short stacking energy: -59.105 Base-Backbone interact. energy: -0.013 local terms energy: -65.872960 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -8.669 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -221.060585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.060585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.083423 (E_RNA) where: Base-Base interactions energy: -155.717 where: short stacking energy: -66.583 Base-Backbone interact. energy: 1.615 local terms energy: -66.981006 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -210.221807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.221807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.735792 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -59.818 Base-Backbone interact. energy: -0.097 local terms energy: -59.815425 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -251.757000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.757000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978348 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.021 local terms energy: -72.863012 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -239.883339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.883339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.143554 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -71.128 Base-Backbone interact. energy: -0.027 local terms energy: -74.163717 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -22.194 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -242.211001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658382 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.027 local terms energy: -66.686707 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -13.169 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -230.478775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.478775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.687681 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -61.579 Base-Backbone interact. energy: 0.523 local terms energy: -71.798737 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -231.512803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.512803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.690059 (E_RNA) where: Base-Base interactions energy: -159.535 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.002 local terms energy: -72.152783 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -220.788044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.788044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.020180 (E_RNA) where: Base-Base interactions energy: -148.679 where: short stacking energy: -57.093 Base-Backbone interact. energy: -0.099 local terms energy: -72.241727 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -223.704190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.704190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060728 (E_RNA) where: Base-Base interactions energy: -158.619 where: short stacking energy: -64.194 Base-Backbone interact. energy: -0.010 local terms energy: -65.431110 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -215.188340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.188340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.289854 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.021 local terms energy: -73.198616 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -17.296 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -214.181540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.181540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.620976 (E_RNA) where: Base-Base interactions energy: -142.293 where: short stacking energy: -68.087 Base-Backbone interact. energy: 1.166 local terms energy: -73.493910 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -203.337997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.337997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.423680 (E_RNA) where: Base-Base interactions energy: -140.694 where: short stacking energy: -53.481 Base-Backbone interact. energy: -0.487 local terms energy: -62.242485 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -253.214786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.214786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730639 (E_RNA) where: Base-Base interactions energy: -175.265 where: short stacking energy: -63.965 Base-Backbone interact. energy: -0.342 local terms energy: -78.123961 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -244.121276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.121276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143292 (E_RNA) where: Base-Base interactions energy: -167.855 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.004 local terms energy: -76.283912 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -242.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.559057 (E_RNA) where: Base-Base interactions energy: -168.359 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.105 local terms energy: -74.095568 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -240.498312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.498312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.829872 (E_RNA) where: Base-Base interactions energy: -162.883 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.103 local terms energy: -77.844782 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -230.803092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.326599 (E_RNA) where: Base-Base interactions energy: -162.150 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.003 local terms energy: -69.173898 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -226.932804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.932804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.056016 (E_RNA) where: Base-Base interactions energy: -151.436 where: short stacking energy: -62.751 Base-Backbone interact. energy: -0.100 local terms energy: -75.520490 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -229.771178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.771178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.779747 (E_RNA) where: Base-Base interactions energy: -158.087 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.028 local terms energy: -71.665259 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -216.404986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.404986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.457419 (E_RNA) where: Base-Base interactions energy: -156.450 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.549 local terms energy: -59.458679 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -4.771 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -217.059933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.059933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.166438 (E_RNA) where: Base-Base interactions energy: -155.290 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.040 local terms energy: -61.836876 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -217.408355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.408355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.493564 (E_RNA) where: Base-Base interactions energy: -153.088 where: short stacking energy: -63.609 Base-Backbone interact. energy: -0.324 local terms energy: -64.082345 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -252.248713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.248713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.543225 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -65.819 Base-Backbone interact. energy: -0.087 local terms energy: -72.463648 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -251.017128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.017128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.067973 (E_RNA) where: Base-Base interactions energy: -173.848 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.002 local terms energy: -77.218163 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -246.804821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.804821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.967637 (E_RNA) where: Base-Base interactions energy: -176.338 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.094 local terms energy: -70.535015 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -8.465 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -234.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.797095 (E_RNA) where: Base-Base interactions energy: -157.142 where: short stacking energy: -66.022 Base-Backbone interact. energy: -1.181 local terms energy: -76.474095 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -238.337840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.337840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.340766 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -65.336 Base-Backbone interact. energy: -0.575 local terms energy: -78.841576 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -228.360727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.360727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.735138 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.072 local terms energy: -66.322845 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -224.033621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042125 (E_RNA) where: Base-Base interactions energy: -153.707 where: short stacking energy: -63.530 Base-Backbone interact. energy: 0.031 local terms energy: -70.366166 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -220.382836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.382836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.458792 (E_RNA) where: Base-Base interactions energy: -150.514 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.074 local terms energy: -69.870775 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -213.946972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.946972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.279396 (E_RNA) where: Base-Base interactions energy: -142.177 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.005 local terms energy: -72.097711 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -212.922397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.922397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.024870 (E_RNA) where: Base-Base interactions energy: -151.304 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.025 local terms energy: -61.695176 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -7.715 flat angles C4'-P-C4' energy: -12.351 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -19.199 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -251.373881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.373881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.571586 (E_RNA) where: Base-Base interactions energy: -177.114 where: short stacking energy: -54.325 Base-Backbone interact. energy: -0.115 local terms energy: -74.342904 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -244.731350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.731350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.164223 (E_RNA) where: Base-Base interactions energy: -173.848 where: short stacking energy: -63.457 Base-Backbone interact. energy: -0.084 local terms energy: -71.232695 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -240.188249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.188249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.191931 (E_RNA) where: Base-Base interactions energy: -165.190 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.108 local terms energy: -74.894515 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -235.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.613364 (E_RNA) where: Base-Base interactions energy: -159.896 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.048 local terms energy: -75.668553 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -231.357704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.357704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.842231 (E_RNA) where: Base-Base interactions energy: -152.974 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.593 local terms energy: -78.276143 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -226.233014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.233014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.406017 (E_RNA) where: Base-Base interactions energy: -152.785 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.089 local terms energy: -73.531354 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -227.546483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.546483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736936 (E_RNA) where: Base-Base interactions energy: -153.536 where: short stacking energy: -58.642 Base-Backbone interact. energy: 0.132 local terms energy: -74.332939 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -218.446288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.446288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085316 (E_RNA) where: Base-Base interactions energy: -150.695 where: short stacking energy: -65.787 Base-Backbone interact. energy: -0.006 local terms energy: -68.383977 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -201.220428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.220428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.536929 (E_RNA) where: Base-Base interactions energy: -137.144 where: short stacking energy: -53.929 Base-Backbone interact. energy: -0.078 local terms energy: -64.314979 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -213.001827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.001827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.208421 (E_RNA) where: Base-Base interactions energy: -149.845 where: short stacking energy: -56.505 Base-Backbone interact. energy: 3.426 local terms energy: -66.788614 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -248.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.908982 (E_RNA) where: Base-Base interactions energy: -173.373 where: short stacking energy: -68.654 Base-Backbone interact. energy: -0.124 local terms energy: -75.411606 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -238.108815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.108815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.202174 (E_RNA) where: Base-Base interactions energy: -156.093 where: short stacking energy: -67.936 Base-Backbone interact. energy: -0.162 local terms energy: -81.947990 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -244.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.416120 (E_RNA) where: Base-Base interactions energy: -168.360 where: short stacking energy: -64.077 Base-Backbone interact. energy: -0.073 local terms energy: -75.982907 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -235.544654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.544654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570270 (E_RNA) where: Base-Base interactions energy: -159.840 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.323 local terms energy: -75.407546 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -231.720833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.720833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.849034 (E_RNA) where: Base-Base interactions energy: -155.509 where: short stacking energy: -66.831 Base-Backbone interact. energy: -0.008 local terms energy: -76.332399 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -229.027506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.027506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.256845 (E_RNA) where: Base-Base interactions energy: -163.028 where: short stacking energy: -64.154 Base-Backbone interact. energy: -0.030 local terms energy: -66.199190 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -17.654 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -225.554175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.554175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.665484 (E_RNA) where: Base-Base interactions energy: -158.055 where: short stacking energy: -67.062 Base-Backbone interact. energy: -0.087 local terms energy: -67.523447 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -212.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.011337 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.877 local terms energy: -69.056133 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -217.566789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.193490 (E_RNA) where: Base-Base interactions energy: -149.808 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.362 local terms energy: -68.023138 where: bonds (distance) C4'-P energy: -7.409 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -19.025 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -212.368316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.368316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.636331 (E_RNA) where: Base-Base interactions energy: -141.276 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.123 local terms energy: -71.237494 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -249.212861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.212861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.726730 (E_RNA) where: Base-Base interactions energy: -166.420 where: short stacking energy: -67.528 Base-Backbone interact. energy: -0.060 local terms energy: -83.247678 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -244.115051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.115051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.328696 (E_RNA) where: Base-Base interactions energy: -175.314 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.025 local terms energy: -68.989662 where: bonds (distance) C4'-P energy: -7.457 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -239.919622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.919622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.023938 (E_RNA) where: Base-Base interactions energy: -163.758 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.003 local terms energy: -76.263084 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -236.045447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.045447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138663 (E_RNA) where: Base-Base interactions energy: -160.068 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.001 local terms energy: -76.070486 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -227.734926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.734926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.755341 (E_RNA) where: Base-Base interactions energy: -157.203 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.072 local terms energy: -70.479698 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -234.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.120485 (E_RNA) where: Base-Base interactions energy: -160.411 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.002 local terms energy: -73.707939 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -222.797287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.797287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.876938 (E_RNA) where: Base-Base interactions energy: -150.897 where: short stacking energy: -60.452 Base-Backbone interact. energy: -0.023 local terms energy: -71.956680 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -218.511247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.511247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.626383 (E_RNA) where: Base-Base interactions energy: -152.413 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.285 local terms energy: -65.928644 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -219.309971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.309971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.396332 (E_RNA) where: Base-Base interactions energy: -146.449 where: short stacking energy: -64.829 Base-Backbone interact. energy: -0.017 local terms energy: -72.930732 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -218.157059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.157059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.445962 (E_RNA) where: Base-Base interactions energy: -153.185 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.006 local terms energy: -65.254878 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -2.010 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -248.315241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.315241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.442976 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.114 local terms energy: -74.049950 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -243.042378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.042378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.085700 (E_RNA) where: Base-Base interactions energy: -162.641 where: short stacking energy: -72.152 Base-Backbone interact. energy: -0.016 local terms energy: -80.428694 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -237.710193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.710193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.710193 (E_RNA) where: Base-Base interactions energy: -162.736 where: short stacking energy: -58.960 Base-Backbone interact. energy: -0.420 local terms energy: -74.554141 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -236.479798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.479798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.516924 (E_RNA) where: Base-Base interactions energy: -158.881 where: short stacking energy: -63.242 Base-Backbone interact. energy: 0.244 local terms energy: -77.879396 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -235.926258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.926258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069269 (E_RNA) where: Base-Base interactions energy: -157.874 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.003 local terms energy: -78.192650 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -243.232508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.232508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.364207 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -70.362 Base-Backbone interact. energy: -0.042 local terms energy: -72.633414 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -221.158496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.158496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.185818 (E_RNA) where: Base-Base interactions energy: -161.934 where: short stacking energy: -52.944 Base-Backbone interact. energy: -0.095 local terms energy: -59.157129 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -10.926 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -214.316212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.316212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.547018 (E_RNA) where: Base-Base interactions energy: -143.794 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.162 local terms energy: -70.590742 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -208.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.711130 (E_RNA) where: Base-Base interactions energy: -141.191 where: short stacking energy: -51.407 Base-Backbone interact. energy: -0.021 local terms energy: -67.499208 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -199.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.965256 (E_RNA) where: Base-Base interactions energy: -135.003 where: short stacking energy: -44.768 Base-Backbone interact. energy: -0.354 local terms energy: -64.608050 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -250.501452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.501452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.527282 (E_RNA) where: Base-Base interactions energy: -164.839 where: short stacking energy: -64.899 Base-Backbone interact. energy: 0.183 local terms energy: -85.870928 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -247.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.503255 (E_RNA) where: Base-Base interactions energy: -168.501 where: short stacking energy: -69.015 Base-Backbone interact. energy: 0.107 local terms energy: -79.109657 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -234.992038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.992038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.995991 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -63.573 Base-Backbone interact. energy: -0.007 local terms energy: -72.875514 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -233.343446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.343446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.422090 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.213 local terms energy: -70.829355 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -232.365654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.365654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.998661 (E_RNA) where: Base-Base interactions energy: -166.532 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.259 local terms energy: -66.207120 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -230.499027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.690272 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.007 local terms energy: -61.348227 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -9.482 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -225.585634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.585634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845195 (E_RNA) where: Base-Base interactions energy: -162.392 where: short stacking energy: -61.510 Base-Backbone interact. energy: -0.116 local terms energy: -63.337060 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -216.990090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.990090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.418693 (E_RNA) where: Base-Base interactions energy: -152.086 where: short stacking energy: -55.806 Base-Backbone interact. energy: -0.759 local terms energy: -64.573426 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -213.692358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.692358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.977942 (E_RNA) where: Base-Base interactions energy: -146.288 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.189 local terms energy: -67.501001 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -19.078 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -205.460245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.460245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.580154 (E_RNA) where: Base-Base interactions energy: -139.720 where: short stacking energy: -58.618 Base-Backbone interact. energy: -0.109 local terms energy: -65.750850 where: bonds (distance) C4'-P energy: -7.672 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -243.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.615487 (E_RNA) where: Base-Base interactions energy: -164.704 where: short stacking energy: -68.920 Base-Backbone interact. energy: -0.067 local terms energy: -78.844599 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -245.481016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.481016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.696793 (E_RNA) where: Base-Base interactions energy: -162.741 where: short stacking energy: -69.554 Base-Backbone interact. energy: -0.038 local terms energy: -82.918008 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -235.028701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.028701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.516982 (E_RNA) where: Base-Base interactions energy: -160.914 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.111 local terms energy: -74.491440 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -241.883173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.883173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.945918 (E_RNA) where: Base-Base interactions energy: -169.592 where: short stacking energy: -69.367 Base-Backbone interact. energy: -0.094 local terms energy: -72.259504 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -229.881253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.881253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.066286 (E_RNA) where: Base-Base interactions energy: -153.758 where: short stacking energy: -58.858 Base-Backbone interact. energy: 0.290 local terms energy: -76.598672 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -234.108588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.108588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.558610 (E_RNA) where: Base-Base interactions energy: -157.813 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.001 local terms energy: -76.744681 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -217.741919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.741919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.870274 (E_RNA) where: Base-Base interactions energy: -143.896 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.420 local terms energy: -73.553882 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -213.972167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.972167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.135135 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -53.818 Base-Backbone interact. energy: -0.325 local terms energy: -71.547888 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -214.887335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.887335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.060199 (E_RNA) where: Base-Base interactions energy: -151.817 where: short stacking energy: -62.964 Base-Backbone interact. energy: -0.098 local terms energy: -63.145036 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -204.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.959160 (E_RNA) where: Base-Base interactions energy: -144.849 where: short stacking energy: -62.809 Base-Backbone interact. energy: -0.086 local terms energy: -61.023892 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -244.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.583449 (E_RNA) where: Base-Base interactions energy: -163.438 where: short stacking energy: -67.151 Base-Backbone interact. energy: -0.048 local terms energy: -81.097716 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -24.065 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -241.228689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.228689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.328985 (E_RNA) where: Base-Base interactions energy: -166.525 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.008 local terms energy: -74.795994 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -235.612764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.612764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.716458 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.036 local terms energy: -72.910027 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -14.111 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -230.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.164900 (E_RNA) where: Base-Base interactions energy: -158.930 where: short stacking energy: -68.913 Base-Backbone interact. energy: -0.017 local terms energy: -72.217604 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -235.320343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.440703 (E_RNA) where: Base-Base interactions energy: -162.138 where: short stacking energy: -71.247 Base-Backbone interact. energy: -0.002 local terms energy: -73.300128 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -228.009697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.009697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.060556 (E_RNA) where: Base-Base interactions energy: -156.274 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.013 local terms energy: -71.773409 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -225.272177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.272177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.576183 (E_RNA) where: Base-Base interactions energy: -155.761 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.045 local terms energy: -69.770469 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -207.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.793132 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.064 local terms energy: -67.993816 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -220.526755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.526755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.528163 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.086 local terms energy: -68.698085 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -206.009458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.009458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.039605 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.144 local terms energy: -55.857642 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -8.592 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -249.913937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.913937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.950533 (E_RNA) where: Base-Base interactions energy: -173.136 where: short stacking energy: -67.071 Base-Backbone interact. energy: -0.103 local terms energy: -76.710690 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -244.877385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.877385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.915524 (E_RNA) where: Base-Base interactions energy: -162.723 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.020 local terms energy: -82.172368 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -245.516777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.516777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.526968 (E_RNA) where: Base-Base interactions energy: -176.542 where: short stacking energy: -65.378 Base-Backbone interact. energy: 0.949 local terms energy: -69.934367 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -9.768 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -229.678466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.684480 (E_RNA) where: Base-Base interactions energy: -155.773 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.095 local terms energy: -73.816082 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -230.263208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.276097 (E_RNA) where: Base-Base interactions energy: -156.124 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.293 local terms energy: -73.858544 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -225.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561337 (E_RNA) where: Base-Base interactions energy: -155.211 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.001 local terms energy: -71.349758 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -228.527803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.527803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.546742 (E_RNA) where: Base-Base interactions energy: -164.441 where: short stacking energy: -63.506 Base-Backbone interact. energy: -0.024 local terms energy: -64.080951 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -1.717 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -219.214272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.214272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583076 (E_RNA) where: Base-Base interactions energy: -153.270 where: short stacking energy: -60.641 Base-Backbone interact. energy: -0.000 local terms energy: -66.313059 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -212.229177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.229177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609392 (E_RNA) where: Base-Base interactions energy: -151.846 where: short stacking energy: -64.442 Base-Backbone interact. energy: 1.115 local terms energy: -61.877598 where: bonds (distance) C4'-P energy: -7.590 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -216.163300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.163300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.311727 (E_RNA) where: Base-Base interactions energy: -143.890 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.056 local terms energy: -72.365648 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -249.167112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.167112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216692 (E_RNA) where: Base-Base interactions energy: -175.637 where: short stacking energy: -68.693 Base-Backbone interact. energy: 0.144 local terms energy: -73.723566 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -243.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.322834 (E_RNA) where: Base-Base interactions energy: -171.064 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.934 local terms energy: -71.324677 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -240.191935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.191935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.316836 (E_RNA) where: Base-Base interactions energy: -171.408 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.005 local terms energy: -68.903491 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -232.592647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.592647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.627772 (E_RNA) where: Base-Base interactions energy: -158.031 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.755 local terms energy: -73.842047 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -238.589814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.589814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.218917 (E_RNA) where: Base-Base interactions energy: -160.873 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.009 local terms energy: -78.336973 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -230.516590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.516590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.587216 (E_RNA) where: Base-Base interactions energy: -157.846 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.223 local terms energy: -72.518192 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -223.905720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.905720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.955047 (E_RNA) where: Base-Base interactions energy: -157.458 where: short stacking energy: -57.000 Base-Backbone interact. energy: -0.123 local terms energy: -66.374743 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -225.855354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.855354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.978404 (E_RNA) where: Base-Base interactions energy: -150.208 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.131 local terms energy: -75.640062 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -216.456162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.854279 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -58.549 Base-Backbone interact. energy: 0.050 local terms energy: -66.995325 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -212.440681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.440681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.510182 (E_RNA) where: Base-Base interactions energy: -151.797 where: short stacking energy: -57.428 Base-Backbone interact. energy: -0.065 local terms energy: -60.648444 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -8.753 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -245.435516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.501743 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.083 local terms energy: -76.840695 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -247.994734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.994734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.094138 (E_RNA) where: Base-Base interactions energy: -174.387 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.008 local terms energy: -73.699352 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -242.475680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.475680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.571897 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.527 local terms energy: -74.880550 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -237.645114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.645114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.675689 (E_RNA) where: Base-Base interactions energy: -167.559 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.060 local terms energy: -70.056415 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -234.328546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.328546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.369740 (E_RNA) where: Base-Base interactions energy: -167.180 where: short stacking energy: -68.833 Base-Backbone interact. energy: -0.001 local terms energy: -67.188434 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -221.652607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.104578 (E_RNA) where: Base-Base interactions energy: -154.162 where: short stacking energy: -64.359 Base-Backbone interact. energy: -0.302 local terms energy: -67.641217 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -228.792157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.792157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.317502 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -64.776 Base-Backbone interact. energy: -0.161 local terms energy: -67.667681 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -214.398973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.830530 (E_RNA) where: Base-Base interactions energy: -156.793 where: short stacking energy: -60.938 Base-Backbone interact. energy: -0.012 local terms energy: -58.026019 where: bonds (distance) C4'-P energy: -8.450 bonds (distance) P-C4' energy: -8.461 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -212.767395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.767395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.834408 (E_RNA) where: Base-Base interactions energy: -152.291 where: short stacking energy: -59.289 Base-Backbone interact. energy: 0.409 local terms energy: -60.952804 where: bonds (distance) C4'-P energy: -7.008 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -11.411 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -214.512851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.512851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.785852 (E_RNA) where: Base-Base interactions energy: -150.719 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.026 local terms energy: -64.041433 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -254.070367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.365949 (E_RNA) where: Base-Base interactions energy: -177.327 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.000 local terms energy: -77.038645 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -244.334430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.334430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.792645 (E_RNA) where: Base-Base interactions energy: -165.369 where: short stacking energy: -61.083 Base-Backbone interact. energy: -0.431 local terms energy: -78.992627 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -238.121719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.121719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.372661 (E_RNA) where: Base-Base interactions energy: -170.556 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.011 local terms energy: -67.805393 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -236.902722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.902722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.917132 (E_RNA) where: Base-Base interactions energy: -167.586 where: short stacking energy: -63.124 Base-Backbone interact. energy: 0.764 local terms energy: -70.095403 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -238.341029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.341029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.783884 (E_RNA) where: Base-Base interactions energy: -169.803 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.445 local terms energy: -68.536209 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -224.165746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.165746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201502 (E_RNA) where: Base-Base interactions energy: -151.976 where: short stacking energy: -62.508 Base-Backbone interact. energy: 0.191 local terms energy: -72.416507 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -225.954085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.954085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.168650 (E_RNA) where: Base-Base interactions energy: -160.043 where: short stacking energy: -65.278 Base-Backbone interact. energy: 1.668 local terms energy: -67.793164 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -219.524732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.582509 (E_RNA) where: Base-Base interactions energy: -149.484 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.179 local terms energy: -69.919545 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -214.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.061462 (E_RNA) where: Base-Base interactions energy: -152.775 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.162 local terms energy: -62.125225 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -220.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.944039 (E_RNA) where: Base-Base interactions energy: -156.098 where: short stacking energy: -57.744 Base-Backbone interact. energy: -0.009 local terms energy: -64.836471 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -245.690258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.690258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.714902 (E_RNA) where: Base-Base interactions energy: -162.717 where: short stacking energy: -63.499 Base-Backbone interact. energy: -0.129 local terms energy: -82.868252 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -244.004428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.004428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.036056 (E_RNA) where: Base-Base interactions energy: -169.525 where: short stacking energy: -65.699 Base-Backbone interact. energy: 0.179 local terms energy: -74.690282 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -240.016407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.016407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.058509 (E_RNA) where: Base-Base interactions energy: -166.114 where: short stacking energy: -60.227 Base-Backbone interact. energy: -0.093 local terms energy: -73.851226 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -236.572138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.572138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.818280 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.006 local terms energy: -70.066380 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -234.276143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.276143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.364039 (E_RNA) where: Base-Base interactions energy: -173.738 where: short stacking energy: -60.781 Base-Backbone interact. energy: -0.129 local terms energy: -60.497238 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -222.254398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.512339 (E_RNA) where: Base-Base interactions energy: -160.709 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.055 local terms energy: -61.747697 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -221.810734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.810734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.982395 (E_RNA) where: Base-Base interactions energy: -152.184 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.007 local terms energy: -69.791370 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -220.546016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.546016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833523 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -55.743 Base-Backbone interact. energy: -0.455 local terms energy: -75.976437 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -214.551414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.551414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.667463 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.106 local terms energy: -64.461225 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -200.877709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.877709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.914948 (E_RNA) where: Base-Base interactions energy: -137.322 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.008 local terms energy: -63.584998 where: bonds (distance) C4'-P energy: -4.737 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -251.551702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.551702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.607112 (E_RNA) where: Base-Base interactions energy: -168.677 where: short stacking energy: -71.869 Base-Backbone interact. energy: -0.063 local terms energy: -82.866610 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -245.948506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.948506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.032486 (E_RNA) where: Base-Base interactions energy: -163.227 where: short stacking energy: -65.887 Base-Backbone interact. energy: -0.087 local terms energy: -82.717994 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -236.039789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.039789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.267613 (E_RNA) where: Base-Base interactions energy: -158.567 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.005 local terms energy: -77.695557 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -236.573213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.573213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.649734 (E_RNA) where: Base-Base interactions energy: -156.740 where: short stacking energy: -62.293 Base-Backbone interact. energy: -0.118 local terms energy: -79.791648 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -234.507918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.507918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679736 (E_RNA) where: Base-Base interactions energy: -171.458 where: short stacking energy: -63.611 Base-Backbone interact. energy: -0.117 local terms energy: -63.105387 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -228.743328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.743328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.869590 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.011 local terms energy: -72.112380 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -219.363441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.363441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.765697 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -61.278 Base-Backbone interact. energy: 0.175 local terms energy: -73.307880 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -227.002007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.002007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.334388 (E_RNA) where: Base-Base interactions energy: -151.834 where: short stacking energy: -59.037 Base-Backbone interact. energy: -0.044 local terms energy: -75.456328 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -211.599122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.599122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.796640 (E_RNA) where: Base-Base interactions energy: -146.560 where: short stacking energy: -61.056 Base-Backbone interact. energy: -0.018 local terms energy: -65.218348 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -209.202527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.202527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.233669 (E_RNA) where: Base-Base interactions energy: -140.797 where: short stacking energy: -57.584 Base-Backbone interact. energy: 0.405 local terms energy: -68.841728 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -250.029844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.029844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.115151 (E_RNA) where: Base-Base interactions energy: -167.898 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.136 local terms energy: -82.081904 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -241.268974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.268974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.363150 (E_RNA) where: Base-Base interactions energy: -164.435 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.084 local terms energy: -76.843722 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -243.838936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.838936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.338637 (E_RNA) where: Base-Base interactions energy: -168.249 where: short stacking energy: -65.253 Base-Backbone interact. energy: -0.107 local terms energy: -75.982559 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -235.585949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.585949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.623021 (E_RNA) where: Base-Base interactions energy: -166.975 where: short stacking energy: -62.132 Base-Backbone interact. energy: -0.063 local terms energy: -68.584616 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -235.815497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.815497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.890138 (E_RNA) where: Base-Base interactions energy: -162.040 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.014 local terms energy: -73.836428 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -233.695103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.695103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.881506 (E_RNA) where: Base-Base interactions energy: -156.072 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.092 local terms energy: -77.718368 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -22.423 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -211.466808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.466808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916772 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -56.830 Base-Backbone interact. energy: -0.038 local terms energy: -59.852410 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -9.282 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -1.227 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -216.896019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.896019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.953836 (E_RNA) where: Base-Base interactions energy: -157.848 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.207 local terms energy: -58.899593 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -6.204 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -228.752998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.752998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.911999 (E_RNA) where: Base-Base interactions energy: -166.390 where: short stacking energy: -58.080 Base-Backbone interact. energy: 1.149 local terms energy: -63.670455 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -219.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.077506 (E_RNA) where: Base-Base interactions energy: -155.076 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.434 local terms energy: -64.567541 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -248.060296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.060296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.338753 (E_RNA) where: Base-Base interactions energy: -172.126 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.042 local terms energy: -76.170453 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -249.834439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.834439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.020236 (E_RNA) where: Base-Base interactions energy: -176.246 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.137 local terms energy: -73.637629 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -232.831447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.911034 (E_RNA) where: Base-Base interactions energy: -156.230 where: short stacking energy: -66.557 Base-Backbone interact. energy: -0.199 local terms energy: -76.482480 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -241.167168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.167168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.215256 (E_RNA) where: Base-Base interactions energy: -170.569 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.134 local terms energy: -70.512049 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -18.008 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -231.828259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.828259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.988692 (E_RNA) where: Base-Base interactions energy: -165.954 where: short stacking energy: -65.154 Base-Backbone interact. energy: 0.767 local terms energy: -66.800874 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -224.067509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.067509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.114819 (E_RNA) where: Base-Base interactions energy: -155.628 where: short stacking energy: -67.406 Base-Backbone interact. energy: -0.074 local terms energy: -68.412677 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -20.912 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -229.295548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.295548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.338590 (E_RNA) where: Base-Base interactions energy: -160.124 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.018 local terms energy: -69.196824 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -222.571430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.571430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.591067 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -60.362 Base-Backbone interact. energy: -0.019 local terms energy: -72.469923 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -225.414488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.414488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.268991 (E_RNA) where: Base-Base interactions energy: -148.849 where: short stacking energy: -58.630 Base-Backbone interact. energy: -0.034 local terms energy: -77.386097 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -207.713445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.713445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840650 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -53.951 Base-Backbone interact. energy: -0.002 local terms energy: -69.660801 where: bonds (distance) C4'-P energy: -8.546 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -250.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.276082 (E_RNA) where: Base-Base interactions energy: -168.003 where: short stacking energy: -65.693 Base-Backbone interact. energy: -1.251 local terms energy: -81.022188 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -245.291522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.291522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.328482 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.027 local terms energy: -71.447033 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -6.325 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -243.734979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.734979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.734979 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.040 local terms energy: -74.257560 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -227.844286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.844286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370472 (E_RNA) where: Base-Base interactions energy: -155.129 where: short stacking energy: -61.747 Base-Backbone interact. energy: -0.213 local terms energy: -73.028193 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -229.050481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.050481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.156978 (E_RNA) where: Base-Base interactions energy: -151.760 where: short stacking energy: -63.003 Base-Backbone interact. energy: -0.002 local terms energy: -77.394634 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -237.804989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.880977 (E_RNA) where: Base-Base interactions energy: -164.826 where: short stacking energy: -65.744 Base-Backbone interact. energy: 0.208 local terms energy: -73.262931 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -18.968 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -222.265339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.265339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.307092 (E_RNA) where: Base-Base interactions energy: -152.189 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.641 local terms energy: -69.477428 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -9.908 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -228.320938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628558 (E_RNA) where: Base-Base interactions energy: -158.378 where: short stacking energy: -63.419 Base-Backbone interact. energy: -0.703 local terms energy: -69.547411 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -213.995864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.995864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.218780 (E_RNA) where: Base-Base interactions energy: -147.687 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.007 local terms energy: -66.524638 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -208.898277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.898277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693332 (E_RNA) where: Base-Base interactions energy: -142.590 where: short stacking energy: -61.343 Base-Backbone interact. energy: -0.090 local terms energy: -67.013547 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -243.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.267567 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -69.843 Base-Backbone interact. energy: -0.001 local terms energy: -75.996941 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -18.252 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -249.990486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.383414 (E_RNA) where: Base-Base interactions energy: -178.934 where: short stacking energy: -60.568 Base-Backbone interact. energy: -0.217 local terms energy: -71.232208 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -240.046207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.046207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.137129 (E_RNA) where: Base-Base interactions energy: -159.028 where: short stacking energy: -64.716 Base-Backbone interact. energy: -0.029 local terms energy: -81.080467 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -238.276110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.435872 (E_RNA) where: Base-Base interactions energy: -160.618 where: short stacking energy: -64.957 Base-Backbone interact. energy: -0.269 local terms energy: -77.548448 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -231.219858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358759 (E_RNA) where: Base-Base interactions energy: -153.282 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.067 local terms energy: -78.009582 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -228.413359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.413359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580970 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -55.765 Base-Backbone interact. energy: -0.263 local terms energy: -67.729032 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -221.959197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.959197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.009114 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.481 local terms energy: -68.322520 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -7.402 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -209.919863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.919863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.956721 (E_RNA) where: Base-Base interactions energy: -148.930 where: short stacking energy: -57.188 Base-Backbone interact. energy: -0.057 local terms energy: -60.968815 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -226.150031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.150031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.167853 (E_RNA) where: Base-Base interactions energy: -159.806 where: short stacking energy: -60.072 Base-Backbone interact. energy: -0.021 local terms energy: -66.341030 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -209.077327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.077327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.286896 (E_RNA) where: Base-Base interactions energy: -148.912 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.121 local terms energy: -60.253038 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -9.622 flat angles P-C4'-P energy: -1.307 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -249.624180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.624180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.624209 (E_RNA) where: Base-Base interactions energy: -181.884 where: short stacking energy: -70.088 Base-Backbone interact. energy: -0.006 local terms energy: -67.734349 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -243.612501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.612501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694850 (E_RNA) where: Base-Base interactions energy: -160.995 where: short stacking energy: -69.410 Base-Backbone interact. energy: -0.000 local terms energy: -82.699799 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -240.788273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.788273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.040637 (E_RNA) where: Base-Base interactions energy: -161.572 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.061 local terms energy: -79.408484 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -241.912777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.912777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.965504 (E_RNA) where: Base-Base interactions energy: -165.484 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.324 local terms energy: -76.157520 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -235.494714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.494714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.494714 (E_RNA) where: Base-Base interactions energy: -157.650 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.064 local terms energy: -77.780125 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -227.162494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.162494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.232766 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -65.988 Base-Backbone interact. energy: 0.443 local terms energy: -70.973551 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -225.343194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.399458 (E_RNA) where: Base-Base interactions energy: -159.127 where: short stacking energy: -65.405 Base-Backbone interact. energy: -0.088 local terms energy: -66.184461 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -229.330523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.330523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.009958 (E_RNA) where: Base-Base interactions energy: -163.509 where: short stacking energy: -63.123 Base-Backbone interact. energy: 0.458 local terms energy: -66.958688 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -217.196405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.196405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726962 (E_RNA) where: Base-Base interactions energy: -143.452 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.168 local terms energy: -74.106266 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -208.033167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.033167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068361 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.851 local terms energy: -63.001857 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -15.883 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -246.527598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.527598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.975472 (E_RNA) where: Base-Base interactions energy: -174.258 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.006 local terms energy: -72.711608 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -244.594621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.594621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.929978 (E_RNA) where: Base-Base interactions energy: -169.194 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.083 local terms energy: -75.653159 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -238.944134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.944134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.049463 (E_RNA) where: Base-Base interactions energy: -163.804 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.001 local terms energy: -75.243620 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -231.677343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.677343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.696481 (E_RNA) where: Base-Base interactions energy: -161.478 where: short stacking energy: -70.648 Base-Backbone interact. energy: 0.828 local terms energy: -71.046384 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -230.191073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.191073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.553088 (E_RNA) where: Base-Base interactions energy: -157.354 where: short stacking energy: -54.973 Base-Backbone interact. energy: -0.388 local terms energy: -72.810291 where: bonds (distance) C4'-P energy: -10.690 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -232.920226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.920226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.063508 (E_RNA) where: Base-Base interactions energy: -172.855 where: short stacking energy: -61.856 Base-Backbone interact. energy: -0.094 local terms energy: -60.114274 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -227.073511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.073511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803630 (E_RNA) where: Base-Base interactions energy: -160.003 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.645 local terms energy: -67.155414 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -220.169128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.169128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.321948 (E_RNA) where: Base-Base interactions energy: -155.344 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.098 local terms energy: -64.880184 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -18.464 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -205.380803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.380803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.731012 (E_RNA) where: Base-Base interactions energy: -147.096 where: short stacking energy: -54.897 Base-Backbone interact. energy: -0.023 local terms energy: -58.611999 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -206.678930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.678930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.014537 (E_RNA) where: Base-Base interactions energy: -139.934 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.409 local terms energy: -66.671830 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -7.313 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -248.532357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.532357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.564553 (E_RNA) where: Base-Base interactions energy: -177.534 where: short stacking energy: -70.016 Base-Backbone interact. energy: -0.605 local terms energy: -70.425619 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -240.428119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.428119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.428119 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -67.882 Base-Backbone interact. energy: -0.007 local terms energy: -70.423558 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -8.273 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -246.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.086945 (E_RNA) where: Base-Base interactions energy: -175.224 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.053 local terms energy: -70.809823 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -234.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.139560 (E_RNA) where: Base-Base interactions energy: -156.954 where: short stacking energy: -63.402 Base-Backbone interact. energy: -0.019 local terms energy: -77.167230 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -231.469739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.533964 (E_RNA) where: Base-Base interactions energy: -152.420 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.000 local terms energy: -79.114138 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -225.409575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.409575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.619821 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -62.368 Base-Backbone interact. energy: -0.092 local terms energy: -71.095105 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -231.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.168368 (E_RNA) where: Base-Base interactions energy: -159.882 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.713 local terms energy: -70.573813 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -218.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.595556 (E_RNA) where: Base-Base interactions energy: -147.996 where: short stacking energy: -57.380 Base-Backbone interact. energy: -0.140 local terms energy: -70.459433 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -218.466500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.466500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.587012 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -65.003 Base-Backbone interact. energy: -0.017 local terms energy: -64.589745 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -207.941011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.941011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.134750 (E_RNA) where: Base-Base interactions energy: -145.241 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.034 local terms energy: -62.860266 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -253.420430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.420430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.682565 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.060 local terms energy: -74.049668 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -244.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.439367 (E_RNA) where: Base-Base interactions energy: -166.301 where: short stacking energy: -67.892 Base-Backbone interact. energy: -0.010 local terms energy: -78.128134 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -23.045 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -239.199345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.199345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.349151 (E_RNA) where: Base-Base interactions energy: -159.247 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.096 local terms energy: -80.006404 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -243.100053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.100053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.534988 (E_RNA) where: Base-Base interactions energy: -168.672 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.701 local terms energy: -74.161478 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -18.984 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -228.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.934858 (E_RNA) where: Base-Base interactions energy: -155.655 where: short stacking energy: -71.219 Base-Backbone interact. energy: -0.004 local terms energy: -73.275290 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -18.880 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -232.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.382351 (E_RNA) where: Base-Base interactions energy: -159.641 where: short stacking energy: -61.774 Base-Backbone interact. energy: -1.187 local terms energy: -71.554646 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -19.714 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -219.315530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.315530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.604451 (E_RNA) where: Base-Base interactions energy: -144.895 where: short stacking energy: -62.940 Base-Backbone interact. energy: -0.024 local terms energy: -74.685542 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -219.968329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.034835 (E_RNA) where: Base-Base interactions energy: -150.187 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.012 local terms energy: -69.835677 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -212.074430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.590324 (E_RNA) where: Base-Base interactions energy: -148.422 where: short stacking energy: -56.065 Base-Backbone interact. energy: -0.050 local terms energy: -64.118501 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -7.451 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -209.990599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.990599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.251489 (E_RNA) where: Base-Base interactions energy: -148.247 where: short stacking energy: -57.866 Base-Backbone interact. energy: 0.190 local terms energy: -62.195031 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -10.105 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -12.009 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -249.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.875584 (E_RNA) where: Base-Base interactions energy: -169.445 where: short stacking energy: -73.101 Base-Backbone interact. energy: -0.708 local terms energy: -79.722244 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -23.822 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -246.849453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.849453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.954182 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -65.442 Base-Backbone interact. energy: -0.056 local terms energy: -69.681817 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -239.012054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.012054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.041901 (E_RNA) where: Base-Base interactions energy: -164.041 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.016 local terms energy: -74.984927 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -237.372418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.372418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517111 (E_RNA) where: Base-Base interactions energy: -158.391 where: short stacking energy: -73.086 Base-Backbone interact. energy: -0.208 local terms energy: -78.919022 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -222.693295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.693295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.701190 (E_RNA) where: Base-Base interactions energy: -156.386 where: short stacking energy: -67.720 Base-Backbone interact. energy: -0.029 local terms energy: -66.285567 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -227.836660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.836660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.355765 (E_RNA) where: Base-Base interactions energy: -155.295 where: short stacking energy: -64.057 Base-Backbone interact. energy: -0.099 local terms energy: -72.961679 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -18.914 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -221.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.854615 (E_RNA) where: Base-Base interactions energy: -159.610 where: short stacking energy: -61.635 Base-Backbone interact. energy: -0.439 local terms energy: -61.805206 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -220.107170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150361 (E_RNA) where: Base-Base interactions energy: -149.737 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.152 local terms energy: -70.261148 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -219.065466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.065466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.118879 (E_RNA) where: Base-Base interactions energy: -150.067 where: short stacking energy: -63.205 Base-Backbone interact. energy: -0.102 local terms energy: -68.949738 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -216.029123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.029123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561504 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -57.271 Base-Backbone interact. energy: 1.394 local terms energy: -75.049075 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -242.131679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.131679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.193603 (E_RNA) where: Base-Base interactions energy: -166.749 where: short stacking energy: -65.050 Base-Backbone interact. energy: -0.055 local terms energy: -75.389312 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -241.686263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.686263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.865687 (E_RNA) where: Base-Base interactions energy: -167.310 where: short stacking energy: -68.786 Base-Backbone interact. energy: -0.020 local terms energy: -74.535196 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -245.364818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.364818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.640503 (E_RNA) where: Base-Base interactions energy: -166.862 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.066 local terms energy: -78.712426 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -240.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.523100 (E_RNA) where: Base-Base interactions energy: -167.331 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.001 local terms energy: -73.191712 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -223.638209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.808725 (E_RNA) where: Base-Base interactions energy: -151.413 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.051 local terms energy: -72.345296 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -19.189 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -219.659200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.659200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.705232 (E_RNA) where: Base-Base interactions energy: -161.215 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.060 local terms energy: -58.430746 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -15.490 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -217.824984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.824984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.921478 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.118 local terms energy: -60.725323 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -17.367 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -221.530970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.624702 (E_RNA) where: Base-Base interactions energy: -156.538 where: short stacking energy: -62.147 Base-Backbone interact. energy: -0.072 local terms energy: -65.014091 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -222.534077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.534077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.719735 (E_RNA) where: Base-Base interactions energy: -158.169 where: short stacking energy: -63.795 Base-Backbone interact. energy: -0.046 local terms energy: -64.504529 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -211.267844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.267844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.348720 (E_RNA) where: Base-Base interactions energy: -148.838 where: short stacking energy: -54.031 Base-Backbone interact. energy: -0.189 local terms energy: -62.320884 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -255.184123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.184123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.215400 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -65.326 Base-Backbone interact. energy: -0.486 local terms energy: -80.713257 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -244.820214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.820214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.827000 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -65.337 Base-Backbone interact. energy: -0.001 local terms energy: -77.851587 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -22.001 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -230.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.318486 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -67.077 Base-Backbone interact. energy: -1.117 local terms energy: -71.556724 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -241.912515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.912515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.094533 (E_RNA) where: Base-Base interactions energy: -175.111 where: short stacking energy: -71.037 Base-Backbone interact. energy: -0.199 local terms energy: -66.784295 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -236.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.820577 (E_RNA) where: Base-Base interactions energy: -153.688 where: short stacking energy: -64.639 Base-Backbone interact. energy: -0.031 local terms energy: -83.101413 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -221.990770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.990770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.074681 (E_RNA) where: Base-Base interactions energy: -151.378 where: short stacking energy: -59.506 Base-Backbone interact. energy: 0.248 local terms energy: -70.945315 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -221.737595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.737595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.836152 (E_RNA) where: Base-Base interactions energy: -154.876 where: short stacking energy: -59.987 Base-Backbone interact. energy: -0.058 local terms energy: -66.902375 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -215.867624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.867624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.007728 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.126 local terms energy: -68.248462 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.258 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -216.895798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.895798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.989424 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -68.715 Base-Backbone interact. energy: -0.094 local terms energy: -63.446097 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -222.464488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.464488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694658 (E_RNA) where: Base-Base interactions energy: -165.924 where: short stacking energy: -69.073 Base-Backbone interact. energy: -0.114 local terms energy: -56.656243 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -6.233 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -251.099493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099493 (E_RNA) where: Base-Base interactions energy: -176.418 where: short stacking energy: -66.786 Base-Backbone interact. energy: -0.106 local terms energy: -74.575556 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -240.114738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.114738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.700549 (E_RNA) where: Base-Base interactions energy: -161.212 where: short stacking energy: -66.659 Base-Backbone interact. energy: -0.001 local terms energy: -79.488376 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -240.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031250 (E_RNA) where: Base-Base interactions energy: -167.213 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.116 local terms energy: -73.702181 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -12.627 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -235.252498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.377865 (E_RNA) where: Base-Base interactions energy: -163.180 where: short stacking energy: -69.632 Base-Backbone interact. energy: -0.100 local terms energy: -72.098713 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -231.341539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.341539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471250 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -64.504 Base-Backbone interact. energy: -0.054 local terms energy: -62.533413 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -223.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.358878 (E_RNA) where: Base-Base interactions energy: -155.896 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.603 local terms energy: -66.860335 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -225.733515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.989191 (E_RNA) where: Base-Base interactions energy: -161.171 where: short stacking energy: -62.002 Base-Backbone interact. energy: -0.005 local terms energy: -64.813517 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -216.672944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.672944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.779541 (E_RNA) where: Base-Base interactions energy: -152.646 where: short stacking energy: -54.693 Base-Backbone interact. energy: -0.090 local terms energy: -64.044066 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -208.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.272834 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -52.245 Base-Backbone interact. energy: -0.161 local terms energy: -61.286616 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -208.362276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.362276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.516738 (E_RNA) where: Base-Base interactions energy: -136.961 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.013 local terms energy: -71.542333 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.912 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -264.465118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.465118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.839207 (E_RNA) where: Base-Base interactions energy: -184.479 where: short stacking energy: -66.523 Base-Backbone interact. energy: 0.153 local terms energy: -80.513199 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -242.239932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519237 (E_RNA) where: Base-Base interactions energy: -171.672 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.195 local terms energy: -70.652249 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -241.009891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.009891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.064392 (E_RNA) where: Base-Base interactions energy: -167.721 where: short stacking energy: -68.129 Base-Backbone interact. energy: 0.042 local terms energy: -73.385036 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -10.035 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -235.440460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.440460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503067 (E_RNA) where: Base-Base interactions energy: -170.060 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.141 local terms energy: -65.301366 where: bonds (distance) C4'-P energy: -8.642 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -232.100694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.100694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.352002 (E_RNA) where: Base-Base interactions energy: -163.168 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.057 local terms energy: -69.126918 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -228.170969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.170969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.660804 (E_RNA) where: Base-Base interactions energy: -158.328 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.164 local terms energy: -70.168345 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -217.926516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.117228 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.165 local terms energy: -68.502231 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -222.180506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.180506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.489372 (E_RNA) where: Base-Base interactions energy: -153.317 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.807 local terms energy: -68.365148 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -211.104338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.222281 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.081 local terms energy: -65.098248 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -212.457322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.457322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.707796 (E_RNA) where: Base-Base interactions energy: -145.341 where: short stacking energy: -60.282 Base-Backbone interact. energy: -0.472 local terms energy: -66.895164 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -253.811908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.811908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.835026 (E_RNA) where: Base-Base interactions energy: -182.247 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.179 local terms energy: -71.409286 where: bonds (distance) C4'-P energy: -8.322 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -243.135898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.135898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.135966 (E_RNA) where: Base-Base interactions energy: -165.580 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.003 local terms energy: -77.552591 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -241.597711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.597711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815905 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.009 local terms energy: -67.408509 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -233.885902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.885902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908769 (E_RNA) where: Base-Base interactions energy: -159.822 where: short stacking energy: -64.282 Base-Backbone interact. energy: 0.784 local terms energy: -74.870274 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -238.081250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.081250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.371858 (E_RNA) where: Base-Base interactions energy: -171.991 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.111 local terms energy: -66.270127 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -227.803400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.921623 (E_RNA) where: Base-Base interactions energy: -162.966 where: short stacking energy: -70.577 Base-Backbone interact. energy: -0.037 local terms energy: -64.918398 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -232.138822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.138822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.439170 (E_RNA) where: Base-Base interactions energy: -161.586 where: short stacking energy: -64.163 Base-Backbone interact. energy: -0.052 local terms energy: -70.801657 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -224.129412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.129412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.380608 (E_RNA) where: Base-Base interactions energy: -159.945 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.172 local terms energy: -64.263545 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -11.379 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -214.223744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.412741 (E_RNA) where: Base-Base interactions energy: -146.581 where: short stacking energy: -57.721 Base-Backbone interact. energy: -0.040 local terms energy: -67.791310 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -210.174326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.174326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.340087 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -64.654 Base-Backbone interact. energy: -0.186 local terms energy: -61.047131 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -244.601893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.601893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651434 (E_RNA) where: Base-Base interactions energy: -168.440 where: short stacking energy: -71.104 Base-Backbone interact. energy: -0.031 local terms energy: -76.179758 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -17.767 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -248.562747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.562747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.586241 (E_RNA) where: Base-Base interactions energy: -172.501 where: short stacking energy: -62.750 Base-Backbone interact. energy: -0.068 local terms energy: -76.016748 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -21.824 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -239.393600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.516604 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -67.716 Base-Backbone interact. energy: -0.014 local terms energy: -78.170923 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -232.738749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.809649 (E_RNA) where: Base-Base interactions energy: -157.125 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.073 local terms energy: -75.611758 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -21.246 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -238.358198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.358198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.642937 (E_RNA) where: Base-Base interactions energy: -166.355 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.251 local terms energy: -72.036451 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -11.693 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -234.969828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.969828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805628 (E_RNA) where: Base-Base interactions energy: -165.425 where: short stacking energy: -58.835 Base-Backbone interact. energy: -0.055 local terms energy: -70.325648 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -227.175554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.175554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.244267 (E_RNA) where: Base-Base interactions energy: -162.275 where: short stacking energy: -65.653 Base-Backbone interact. energy: -0.058 local terms energy: -64.911277 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -216.687260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.735466 (E_RNA) where: Base-Base interactions energy: -151.821 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.109 local terms energy: -64.805675 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -18.956 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -214.848621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.012444 (E_RNA) where: Base-Base interactions energy: -150.998 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.191 local terms energy: -63.823780 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -11.541 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -212.510480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.510480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.754066 (E_RNA) where: Base-Base interactions energy: -148.552 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.106 local terms energy: -64.096659 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -19.072 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -252.761633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.761633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.815314 (E_RNA) where: Base-Base interactions energy: -177.517 where: short stacking energy: -75.433 Base-Backbone interact. energy: -0.043 local terms energy: -75.255449 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -242.972845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.972845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.167965 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -73.129 Base-Backbone interact. energy: -0.010 local terms energy: -75.771664 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.186 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -249.541485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.541485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.584698 (E_RNA) where: Base-Base interactions energy: -174.626 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.034 local terms energy: -74.924250 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -239.887069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.887069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.963136 (E_RNA) where: Base-Base interactions energy: -164.136 where: short stacking energy: -72.816 Base-Backbone interact. energy: -0.578 local terms energy: -75.249606 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -230.520213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.520213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533331 (E_RNA) where: Base-Base interactions energy: -156.645 where: short stacking energy: -59.620 Base-Backbone interact. energy: -0.062 local terms energy: -73.826136 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -224.332647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.498352 (E_RNA) where: Base-Base interactions energy: -153.272 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.007 local terms energy: -71.218967 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -228.393211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.393211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.676941 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -59.886 Base-Backbone interact. energy: -0.022 local terms energy: -66.800999 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -226.879225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.879225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.362196 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.112 local terms energy: -73.109817 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -16.678 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -212.670723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.969996 (E_RNA) where: Base-Base interactions energy: -141.156 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.040 local terms energy: -71.773765 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -210.013538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120433 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.312 local terms energy: -59.801319 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -247.173962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.173962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.297571 (E_RNA) where: Base-Base interactions energy: -174.867 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.025 local terms energy: -72.405454 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -245.849962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.849962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.849962 (E_RNA) where: Base-Base interactions energy: -169.638 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.059 local terms energy: -76.153104 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -238.324027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.422469 (E_RNA) where: Base-Base interactions energy: -163.229 where: short stacking energy: -63.211 Base-Backbone interact. energy: -0.461 local terms energy: -74.732413 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -232.311762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.311762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735416 (E_RNA) where: Base-Base interactions energy: -155.867 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.004 local terms energy: -76.864822 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -223.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.204741 (E_RNA) where: Base-Base interactions energy: -157.820 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.104 local terms energy: -65.281094 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -9.899 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -227.109652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.121212 (E_RNA) where: Base-Base interactions energy: -156.944 where: short stacking energy: -63.825 Base-Backbone interact. energy: -0.003 local terms energy: -70.174512 where: bonds (distance) C4'-P energy: -7.052 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -223.208125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.208125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.451543 (E_RNA) where: Base-Base interactions energy: -159.375 where: short stacking energy: -59.374 Base-Backbone interact. energy: -0.067 local terms energy: -64.009081 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -8.854 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -218.831318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.048985 (E_RNA) where: Base-Base interactions energy: -153.586 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.094 local terms energy: -65.369149 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -220.592996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.592996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.797503 (E_RNA) where: Base-Base interactions energy: -155.895 where: short stacking energy: -62.470 Base-Backbone interact. energy: -0.117 local terms energy: -64.785683 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -198.758752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.758752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.007337 (E_RNA) where: Base-Base interactions energy: -144.192 where: short stacking energy: -54.839 Base-Backbone interact. energy: -0.182 local terms energy: -54.633992 where: bonds (distance) C4'-P energy: -9.056 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -13.819 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -259.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.016153 (E_RNA) where: Base-Base interactions energy: -186.203 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.026 local terms energy: -73.786852 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -239.952174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.952174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.019596 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -66.076 Base-Backbone interact. energy: -0.218 local terms energy: -65.488401 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -242.815968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.815968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.866653 (E_RNA) where: Base-Base interactions energy: -168.414 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.727 local terms energy: -73.726013 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -234.798767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.798767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.825809 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -62.970 Base-Backbone interact. energy: -0.435 local terms energy: -69.422548 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -231.954667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.954667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.113639 (E_RNA) where: Base-Base interactions energy: -161.260 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.019 local terms energy: -70.834019 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -230.368335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.368335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.514661 (E_RNA) where: Base-Base interactions energy: -155.540 where: short stacking energy: -61.512 Base-Backbone interact. energy: -0.802 local terms energy: -74.172990 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -224.167202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.167202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.212284 (E_RNA) where: Base-Base interactions energy: -150.636 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.384 local terms energy: -73.192960 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -216.155645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.155645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398549 (E_RNA) where: Base-Base interactions energy: -146.769 where: short stacking energy: -60.264 Base-Backbone interact. energy: -0.049 local terms energy: -69.580713 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -210.204226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.204226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.306165 (E_RNA) where: Base-Base interactions energy: -154.795 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.091 local terms energy: -55.419876 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -16.789 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -220.348184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.348184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.872459 (E_RNA) where: Base-Base interactions energy: -148.637 where: short stacking energy: -58.077 Base-Backbone interact. energy: -0.175 local terms energy: -72.059953 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -22.984 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -250.968480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.968480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.218327 (E_RNA) where: Base-Base interactions energy: -176.541 where: short stacking energy: -67.811 Base-Backbone interact. energy: -0.002 local terms energy: -74.674982 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -20.654 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -244.746593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.746593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.067148 (E_RNA) where: Base-Base interactions energy: -172.001 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.027 local terms energy: -73.038739 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -19.139 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -232.275273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.275273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.426443 (E_RNA) where: Base-Base interactions energy: -158.483 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.560 local terms energy: -73.383802 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -235.300011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.327954 (E_RNA) where: Base-Base interactions energy: -159.191 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.006 local terms energy: -76.131230 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -237.622598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.697790 (E_RNA) where: Base-Base interactions energy: -161.049 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.028 local terms energy: -76.621297 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -218.005943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.062039 (E_RNA) where: Base-Base interactions energy: -150.329 where: short stacking energy: -66.391 Base-Backbone interact. energy: -0.163 local terms energy: -67.570247 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -11.121 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -216.678903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.678903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000802 (E_RNA) where: Base-Base interactions energy: -160.264 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.337 local terms energy: -56.399885 where: bonds (distance) C4'-P energy: -7.230 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -213.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715606 (E_RNA) where: Base-Base interactions energy: -147.083 where: short stacking energy: -57.007 Base-Backbone interact. energy: 0.100 local terms energy: -66.733041 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -213.481467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.481467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.598624 (E_RNA) where: Base-Base interactions energy: -146.674 where: short stacking energy: -58.292 Base-Backbone interact. energy: 1.652 local terms energy: -68.577009 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -218.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.539870 (E_RNA) where: Base-Base interactions energy: -148.451 where: short stacking energy: -60.567 Base-Backbone interact. energy: 0.184 local terms energy: -70.272372 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -18.938 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -255.049336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.049336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.692231 (E_RNA) where: Base-Base interactions energy: -180.638 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.004 local terms energy: -75.050535 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -243.633140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.633140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.643900 (E_RNA) where: Base-Base interactions energy: -180.800 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.011 local terms energy: -62.832615 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -239.984404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.984404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.002966 (E_RNA) where: Base-Base interactions energy: -171.527 where: short stacking energy: -69.309 Base-Backbone interact. energy: -0.110 local terms energy: -68.366039 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -17.637 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -239.602211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.602211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.971824 (E_RNA) where: Base-Base interactions energy: -163.413 where: short stacking energy: -61.380 Base-Backbone interact. energy: -0.034 local terms energy: -76.524444 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -233.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.153965 (E_RNA) where: Base-Base interactions energy: -164.756 where: short stacking energy: -67.784 Base-Backbone interact. energy: -0.003 local terms energy: -68.394970 where: bonds (distance) C4'-P energy: -8.782 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -230.701863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.701863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.853434 (E_RNA) where: Base-Base interactions energy: -165.778 where: short stacking energy: -65.601 Base-Backbone interact. energy: -0.095 local terms energy: -64.981196 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -11.968 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -214.744365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018071 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.018 local terms energy: -68.652890 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -219.244618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.245967 (E_RNA) where: Base-Base interactions energy: -161.725 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.004 local terms energy: -57.516618 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -6.592 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -214.270227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.270227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518563 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.495 local terms energy: -61.005206 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -12.458 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -211.627053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.627053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.656753 (E_RNA) where: Base-Base interactions energy: -151.058 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.130 local terms energy: -60.468406 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -8.005 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -15.302 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -246.414547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.414547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.563752 (E_RNA) where: Base-Base interactions energy: -165.831 where: short stacking energy: -68.921 Base-Backbone interact. energy: -0.053 local terms energy: -80.679485 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -246.288004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.288004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.036609 (E_RNA) where: Base-Base interactions energy: -174.890 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.018 local terms energy: -72.128395 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -16.681 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -232.393233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.393233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.444928 (E_RNA) where: Base-Base interactions energy: -157.612 where: short stacking energy: -61.786 Base-Backbone interact. energy: -0.025 local terms energy: -74.808253 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -237.323112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.323112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.616867 (E_RNA) where: Base-Base interactions energy: -156.553 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.851 local terms energy: -80.213015 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -233.938128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.938128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.952820 (E_RNA) where: Base-Base interactions energy: -160.863 where: short stacking energy: -67.855 Base-Backbone interact. energy: -0.005 local terms energy: -73.084304 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -19.686 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -223.486593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.486593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.568371 (E_RNA) where: Base-Base interactions energy: -153.280 where: short stacking energy: -62.111 Base-Backbone interact. energy: -0.152 local terms energy: -70.136253 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -222.709148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.709148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.782289 (E_RNA) where: Base-Base interactions energy: -162.435 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.008 local terms energy: -60.338863 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -9.937 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -217.557653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.724269 (E_RNA) where: Base-Base interactions energy: -150.885 where: short stacking energy: -62.596 Base-Backbone interact. energy: -0.032 local terms energy: -66.807430 where: bonds (distance) C4'-P energy: -9.142 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -217.616925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.616925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.797143 (E_RNA) where: Base-Base interactions energy: -148.100 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.020 local terms energy: -69.676918 where: bonds (distance) C4'-P energy: -10.932 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -211.122788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.122788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.196240 (E_RNA) where: Base-Base interactions energy: -139.896 where: short stacking energy: -51.984 Base-Backbone interact. energy: -0.036 local terms energy: -71.264852 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -248.330168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.330168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.372095 (E_RNA) where: Base-Base interactions energy: -167.418 where: short stacking energy: -68.949 Base-Backbone interact. energy: -0.001 local terms energy: -80.953106 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -237.572578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.572578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.883268 (E_RNA) where: Base-Base interactions energy: -156.526 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.048 local terms energy: -81.309566 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -234.003307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.003307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.324060 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.088 local terms energy: -73.789116 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -234.640272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.640272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968289 (E_RNA) where: Base-Base interactions energy: -168.721 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.327 local terms energy: -65.920290 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -230.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.583840 (E_RNA) where: Base-Base interactions energy: -153.822 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.241 local terms energy: -76.520561 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -235.215726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.215726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.224513 (E_RNA) where: Base-Base interactions energy: -169.557 where: short stacking energy: -68.041 Base-Backbone interact. energy: -0.002 local terms energy: -65.666226 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -219.867957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.368205 (E_RNA) where: Base-Base interactions energy: -151.002 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.077 local terms energy: -69.288931 where: bonds (distance) C4'-P energy: -10.930 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -218.544718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.544718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.808631 (E_RNA) where: Base-Base interactions energy: -150.443 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.012 local terms energy: -68.353658 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -5.168 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -21.065 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -209.744753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.744753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.881115 (E_RNA) where: Base-Base interactions energy: -147.872 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.052 local terms energy: -61.956684 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -207.233767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.233767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.425613 (E_RNA) where: Base-Base interactions energy: -147.541 where: short stacking energy: -53.603 Base-Backbone interact. energy: -0.087 local terms energy: -59.797989 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -245.233578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.233578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.288730 (E_RNA) where: Base-Base interactions energy: -172.787 where: short stacking energy: -63.414 Base-Backbone interact. energy: -0.090 local terms energy: -72.411700 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -238.059936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.059936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.211427 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.016 local terms energy: -69.891351 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -240.470053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.470053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.766817 (E_RNA) where: Base-Base interactions energy: -164.486 where: short stacking energy: -63.636 Base-Backbone interact. energy: -0.146 local terms energy: -76.134604 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -237.131629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.131629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.301886 (E_RNA) where: Base-Base interactions energy: -171.286 where: short stacking energy: -62.948 Base-Backbone interact. energy: -0.118 local terms energy: -65.898267 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -228.386869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.496041 (E_RNA) where: Base-Base interactions energy: -163.285 where: short stacking energy: -59.586 Base-Backbone interact. energy: -0.088 local terms energy: -65.123266 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -230.981250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.981250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.542649 (E_RNA) where: Base-Base interactions energy: -156.157 where: short stacking energy: -62.643 Base-Backbone interact. energy: -0.354 local terms energy: -75.031775 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -213.098185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.098185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.117994 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.005 local terms energy: -64.237392 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -219.030417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.030417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.323428 (E_RNA) where: Base-Base interactions energy: -147.224 where: short stacking energy: -58.212 Base-Backbone interact. energy: -0.046 local terms energy: -72.053282 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -211.895298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.895298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.125438 (E_RNA) where: Base-Base interactions energy: -146.007 where: short stacking energy: -54.268 Base-Backbone interact. energy: 0.315 local terms energy: -66.433409 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -205.139926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.139926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.392495 (E_RNA) where: Base-Base interactions energy: -144.987 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.106 local terms energy: -60.299078 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -11.092 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -246.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.153437 (E_RNA) where: Base-Base interactions energy: -175.042 where: short stacking energy: -71.763 Base-Backbone interact. energy: -0.001 local terms energy: -72.111019 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -238.786498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.786498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.014943 (E_RNA) where: Base-Base interactions energy: -163.940 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.019 local terms energy: -75.056171 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -244.267252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.267252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.524491 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -67.392 Base-Backbone interact. energy: -0.040 local terms energy: -74.718730 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -229.370064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.370064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.722244 (E_RNA) where: Base-Base interactions energy: -156.042 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.024 local terms energy: -73.655778 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -226.272780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.272780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.322991 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -63.866 Base-Backbone interact. energy: 1.211 local terms energy: -68.778131 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -10.717 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -228.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.796730 (E_RNA) where: Base-Base interactions energy: -159.208 where: short stacking energy: -62.048 Base-Backbone interact. energy: -0.015 local terms energy: -69.573748 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -9.189 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -213.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059940 (E_RNA) where: Base-Base interactions energy: -149.804 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.184 local terms energy: -64.071630 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -7.617 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -224.155654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.155654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.040156 (E_RNA) where: Base-Base interactions energy: -154.621 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.096 local terms energy: -70.322971 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -209.552765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.552765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.951468 (E_RNA) where: Base-Base interactions energy: -151.634 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.138 local terms energy: -58.179600 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -8.066 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -17.047 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -206.313595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.313595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.569651 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -60.066 Base-Backbone interact. energy: -0.023 local terms energy: -57.770225 where: bonds (distance) C4'-P energy: -7.412 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -255.400714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.400714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.463186 (E_RNA) where: Base-Base interactions energy: -176.103 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.100 local terms energy: -79.260657 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -242.433613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.433613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.433613 (E_RNA) where: Base-Base interactions energy: -168.295 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.098 local terms energy: -74.041288 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -236.215197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.215197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.350309 (E_RNA) where: Base-Base interactions energy: -164.966 where: short stacking energy: -66.468 Base-Backbone interact. energy: -0.001 local terms energy: -71.383288 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -231.878805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.878805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.949322 (E_RNA) where: Base-Base interactions energy: -159.944 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.083 local terms energy: -71.922192 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -232.009164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.009164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.157446 (E_RNA) where: Base-Base interactions energy: -158.068 where: short stacking energy: -63.332 Base-Backbone interact. energy: 1.060 local terms energy: -75.148845 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -20.259 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -223.266040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.315030 (E_RNA) where: Base-Base interactions energy: -155.451 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.075 local terms energy: -67.789358 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -9.492 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -21.213 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -215.535057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.535057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145254 (E_RNA) where: Base-Base interactions energy: -151.407 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.043 local terms energy: -64.695366 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -10.878 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -228.315823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.315823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.498850 (E_RNA) where: Base-Base interactions energy: -158.464 where: short stacking energy: -62.124 Base-Backbone interact. energy: 0.633 local terms energy: -70.667854 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -19.457 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -210.389396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.389396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.412676 (E_RNA) where: Base-Base interactions energy: -145.387 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.001 local terms energy: -65.024319 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -217.537593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.537593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.947536 (E_RNA) where: Base-Base interactions energy: -155.173 where: short stacking energy: -65.129 Base-Backbone interact. energy: -0.017 local terms energy: -62.757561 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -10.710 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -18.827 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -254.070968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.317036 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -67.865 Base-Backbone interact. energy: -0.078 local terms energy: -74.139375 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -239.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.681269 (E_RNA) where: Base-Base interactions energy: -165.105 where: short stacking energy: -66.889 Base-Backbone interact. energy: -0.109 local terms energy: -74.467131 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -245.379521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.379521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.479762 (E_RNA) where: Base-Base interactions energy: -170.331 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.081 local terms energy: -75.068213 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -241.613065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.613065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.122759 (E_RNA) where: Base-Base interactions energy: -173.447 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.079 local terms energy: -68.597202 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -225.846580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.084563 (E_RNA) where: Base-Base interactions energy: -150.172 where: short stacking energy: -62.440 Base-Backbone interact. energy: -0.165 local terms energy: -75.748434 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -230.681869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.681869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.698113 (E_RNA) where: Base-Base interactions energy: -172.868 where: short stacking energy: -66.733 Base-Backbone interact. energy: 0.819 local terms energy: -58.648946 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -220.110144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.110144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.651960 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -63.183 Base-Backbone interact. energy: 1.703 local terms energy: -64.766733 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -219.861848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.861848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.861848 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.016 local terms energy: -69.647489 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -8.149 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -215.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468332 (E_RNA) where: Base-Base interactions energy: -153.450 where: short stacking energy: -62.412 Base-Backbone interact. energy: -0.310 local terms energy: -61.708069 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -4.334 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -213.854659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.860486 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.157 local terms energy: -65.152062 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -251.385544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385544 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.034 local terms energy: -74.254082 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -240.881646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.881646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.020761 (E_RNA) where: Base-Base interactions energy: -159.021 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.001 local terms energy: -81.998106 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -237.213995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.213995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386663 (E_RNA) where: Base-Base interactions energy: -169.294 where: short stacking energy: -64.828 Base-Backbone interact. energy: -0.102 local terms energy: -67.991249 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -238.409349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.409349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.542466 (E_RNA) where: Base-Base interactions energy: -160.708 where: short stacking energy: -64.719 Base-Backbone interact. energy: -0.098 local terms energy: -77.737088 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -228.513689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.513689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.589228 (E_RNA) where: Base-Base interactions energy: -149.807 where: short stacking energy: -62.822 Base-Backbone interact. energy: -0.180 local terms energy: -78.602298 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -230.172881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.307231 (E_RNA) where: Base-Base interactions energy: -161.508 where: short stacking energy: -58.244 Base-Backbone interact. energy: -0.006 local terms energy: -68.792559 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -203.512784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700212 (E_RNA) where: Base-Base interactions energy: -137.432 where: short stacking energy: -56.100 Base-Backbone interact. energy: -0.001 local terms energy: -66.267844 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -213.398009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.398009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.452071 (E_RNA) where: Base-Base interactions energy: -155.908 where: short stacking energy: -60.654 Base-Backbone interact. energy: 3.049 local terms energy: -60.592805 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -220.072655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.072655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.359447 (E_RNA) where: Base-Base interactions energy: -158.581 where: short stacking energy: -59.999 Base-Backbone interact. energy: 2.482 local terms energy: -64.260612 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -208.668375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.048136 (E_RNA) where: Base-Base interactions energy: -144.666 where: short stacking energy: -60.453 Base-Backbone interact. energy: 0.117 local terms energy: -64.499449 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -5.448 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -250.818680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.818680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.901974 (E_RNA) where: Base-Base interactions energy: -178.019 where: short stacking energy: -65.345 Base-Backbone interact. energy: -0.664 local terms energy: -72.219099 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -248.231101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.231101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.550559 (E_RNA) where: Base-Base interactions energy: -173.398 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.103 local terms energy: -75.049326 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -237.437525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.437525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.496847 (E_RNA) where: Base-Base interactions energy: -163.791 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.014 local terms energy: -73.691971 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -12.167 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -235.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.928897 (E_RNA) where: Base-Base interactions energy: -166.472 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.113 local terms energy: -69.343090 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -228.974014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.974014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.057399 (E_RNA) where: Base-Base interactions energy: -149.640 where: short stacking energy: -59.759 Base-Backbone interact. energy: -0.005 local terms energy: -79.412331 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -221.151710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.151710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.203216 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -53.719 Base-Backbone interact. energy: -0.667 local terms energy: -71.462611 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -213.479659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.479659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921403 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.116 local terms energy: -73.525882 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -218.719840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.922815 (E_RNA) where: Base-Base interactions energy: -154.143 where: short stacking energy: -63.505 Base-Backbone interact. energy: -0.040 local terms energy: -64.739138 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -207.376329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.376329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.887189 (E_RNA) where: Base-Base interactions energy: -142.088 where: short stacking energy: -51.205 Base-Backbone interact. energy: -0.107 local terms energy: -65.692318 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -203.088159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.088159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.897937 (E_RNA) where: Base-Base interactions energy: -142.702 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.105 local terms energy: -61.090803 where: bonds (distance) C4'-P energy: -6.754 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -19.369 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -240.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.729411 (E_RNA) where: Base-Base interactions energy: -162.459 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.755 local terms energy: -77.515083 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -244.826713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.826713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.182369 (E_RNA) where: Base-Base interactions energy: -170.627 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.172 local terms energy: -74.383280 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -17.443 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -234.531895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.531895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.409328 (E_RNA) where: Base-Base interactions energy: -153.622 where: short stacking energy: -60.696 Base-Backbone interact. energy: -0.073 local terms energy: -81.714401 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -246.304239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.304239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.375933 (E_RNA) where: Base-Base interactions energy: -176.141 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.048 local terms energy: -70.187437 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -236.588356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.588356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665197 (E_RNA) where: Base-Base interactions energy: -160.445 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.257 local terms energy: -75.962939 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -223.345576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.345576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.576883 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.082 local terms energy: -71.489372 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -227.873030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.873030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.986987 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -61.480 Base-Backbone interact. energy: -0.010 local terms energy: -69.686768 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -220.371038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.371038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.684227 (E_RNA) where: Base-Base interactions energy: -151.145 where: short stacking energy: -52.788 Base-Backbone interact. energy: -0.049 local terms energy: -69.490638 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -15.988 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -218.951968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.987659 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.002 local terms energy: -73.551997 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -217.721452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.721452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.914985 (E_RNA) where: Base-Base interactions energy: -146.327 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.140 local terms energy: -71.447788 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -237.681243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.681243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.885143 (E_RNA) where: Base-Base interactions energy: -159.282 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.009 local terms energy: -78.593751 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -240.939007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.939007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.376524 (E_RNA) where: Base-Base interactions energy: -162.131 where: short stacking energy: -64.544 Base-Backbone interact. energy: -0.264 local terms energy: -78.981082 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -20.739 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -231.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.259525 (E_RNA) where: Base-Base interactions energy: -154.261 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.580 local terms energy: -77.418722 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -18.876 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -233.890755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.890755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.062037 (E_RNA) where: Base-Base interactions energy: -156.038 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.114 local terms energy: -77.910227 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -237.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.814279 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.001 local terms energy: -70.937080 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -227.955021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.955021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.043749 (E_RNA) where: Base-Base interactions energy: -156.692 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.758 local terms energy: -70.593987 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -220.842144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.842144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.039106 (E_RNA) where: Base-Base interactions energy: -147.239 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.055 local terms energy: -73.744846 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -221.239215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.255598 (E_RNA) where: Base-Base interactions energy: -155.230 where: short stacking energy: -62.015 Base-Backbone interact. energy: -0.406 local terms energy: -65.619347 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -216.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.119477 (E_RNA) where: Base-Base interactions energy: -150.096 where: short stacking energy: -53.798 Base-Backbone interact. energy: -0.032 local terms energy: -66.991733 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -204.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.774412 (E_RNA) where: Base-Base interactions energy: -133.392 where: short stacking energy: -54.559 Base-Backbone interact. energy: 0.228 local terms energy: -71.610746 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -252.266392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.266392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.267528 (E_RNA) where: Base-Base interactions energy: -178.059 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.069 local terms energy: -74.139452 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -237.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061024 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.106 local terms energy: -72.430322 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -21.833 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -240.914231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.914231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.946296 (E_RNA) where: Base-Base interactions energy: -157.812 where: short stacking energy: -68.391 Base-Backbone interact. energy: -0.103 local terms energy: -83.031767 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -234.057596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.057596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.267195 (E_RNA) where: Base-Base interactions energy: -155.709 where: short stacking energy: -63.973 Base-Backbone interact. energy: -0.463 local terms energy: -78.095498 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -223.047926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.047926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083441 (E_RNA) where: Base-Base interactions energy: -149.591 where: short stacking energy: -57.551 Base-Backbone interact. energy: -0.097 local terms energy: -73.395744 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -239.895868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.970352 (E_RNA) where: Base-Base interactions energy: -166.594 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.002 local terms energy: -73.374599 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -217.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.105054 (E_RNA) where: Base-Base interactions energy: -152.918 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.246 local terms energy: -63.940977 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -226.913581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.182582 (E_RNA) where: Base-Base interactions energy: -158.904 where: short stacking energy: -62.053 Base-Backbone interact. energy: -0.140 local terms energy: -68.138624 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -4.839 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -20.530 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -211.756996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.756996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.376947 (E_RNA) where: Base-Base interactions energy: -155.401 where: short stacking energy: -55.184 Base-Backbone interact. energy: -0.035 local terms energy: -56.940894 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -8.708 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -211.681524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.681524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.699343 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -58.739 Base-Backbone interact. energy: 0.355 local terms energy: -64.973471 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -14.845 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/AP3-ee0555be_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -247.767043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.767043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.781299 (E_RNA) where: Base-Base interactions energy: -174.981 where: short stacking energy: -65.660 Base-Backbone interact. energy: -0.078 local terms energy: -72.722060 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -241.249692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.687166 (E_RNA) where: Base-Base interactions energy: -169.171 where: short stacking energy: -68.349 Base-Backbone interact. energy: -0.113 local terms energy: -72.402445 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -242.003810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.003810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.061504 (E_RNA) where: Base-Base interactions energy: -165.313 where: short stacking energy: -66.209 Base-Backbone interact. energy: -0.006 local terms energy: -76.741986 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -230.659729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.659729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.699606 (E_RNA) where: Base-Base interactions energy: -158.175 where: short stacking energy: -71.342 Base-Backbone interact. energy: -0.003 local terms energy: -72.520895 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -15.337 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -226.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.428525 (E_RNA) where: Base-Base interactions energy: -161.030 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.639 local terms energy: -64.759501 where: bonds (distance) C4'-P energy: -5.930 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -233.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.229327 (E_RNA) where: Base-Base interactions energy: -163.232 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.094 local terms energy: -70.903288 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -225.324956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.324956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.452123 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.045 local terms energy: -73.889280 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -210.808952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.808952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.111090 (E_RNA) where: Base-Base interactions energy: -144.297 where: short stacking energy: -59.573 Base-Backbone interact. energy: -0.098 local terms energy: -66.716268 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -211.754005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.754005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.908331 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -61.977 Base-Backbone interact. energy: 0.902 local terms energy: -60.340094 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -203.850711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.850711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.873661 (E_RNA) where: Base-Base interactions energy: -141.579 where: short stacking energy: -50.237 Base-Backbone interact. energy: -0.046 local terms energy: -62.248216 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -246.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275941 (E_RNA) where: Base-Base interactions energy: -180.298 where: short stacking energy: -74.082 Base-Backbone interact. energy: -0.019 local terms energy: -65.958998 where: bonds (distance) C4'-P energy: -9.727 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -246.977935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.977935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.187870 (E_RNA) where: Base-Base interactions energy: -176.584 where: short stacking energy: -73.106 Base-Backbone interact. energy: -0.025 local terms energy: -70.579138 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -234.386435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.386435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.474549 (E_RNA) where: Base-Base interactions energy: -165.719 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.054 local terms energy: -68.701761 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -233.772207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.772207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.824444 (E_RNA) where: Base-Base interactions energy: -164.791 where: short stacking energy: -62.410 Base-Backbone interact. energy: 0.641 local terms energy: -69.674015 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -223.019770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.019770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.188438 (E_RNA) where: Base-Base interactions energy: -155.257 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.112 local terms energy: -67.819477 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -13.928 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -231.769635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.769635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121724 (E_RNA) where: Base-Base interactions energy: -162.850 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.055 local terms energy: -69.217265 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -10.809 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -20.850 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -228.598017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.598017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.683585 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -64.379 Base-Backbone interact. energy: -0.099 local terms energy: -67.801517 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -221.550276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.952929 (E_RNA) where: Base-Base interactions energy: -157.645 where: short stacking energy: -57.521 Base-Backbone interact. energy: 0.921 local terms energy: -65.228542 where: bonds (distance) C4'-P energy: -6.622 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -215.726176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.726176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.798564 (E_RNA) where: Base-Base interactions energy: -146.954 where: short stacking energy: -53.855 Base-Backbone interact. energy: -0.023 local terms energy: -68.821342 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -206.687271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.687271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.033290 (E_RNA) where: Base-Base interactions energy: -143.165 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.054 local terms energy: -63.813575 where: bonds (distance) C4'-P energy: -6.864 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -249.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.761748 (E_RNA) where: Base-Base interactions energy: -173.009 where: short stacking energy: -68.091 Base-Backbone interact. energy: -0.099 local terms energy: -76.654247 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -19.129 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -256.850622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911192 (E_RNA) where: Base-Base interactions energy: -176.763 where: short stacking energy: -70.025 Base-Backbone interact. energy: -0.077 local terms energy: -80.070887 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -239.563791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.632015 (E_RNA) where: Base-Base interactions energy: -160.604 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.167 local terms energy: -78.860523 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -229.360017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.391053 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.002 local terms energy: -76.215428 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -231.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.459230 (E_RNA) where: Base-Base interactions energy: -157.605 where: short stacking energy: -65.939 Base-Backbone interact. energy: -0.117 local terms energy: -73.736533 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -230.376929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.376929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.384869 (E_RNA) where: Base-Base interactions energy: -156.995 where: short stacking energy: -64.773 Base-Backbone interact. energy: -0.002 local terms energy: -73.387238 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -225.527256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.527256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.564729 (E_RNA) where: Base-Base interactions energy: -161.029 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.001 local terms energy: -64.535049 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: 0.762 tors. eta vs tors. theta energy: -18.251 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -220.641773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.641773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.733592 (E_RNA) where: Base-Base interactions energy: -151.014 where: short stacking energy: -62.404 Base-Backbone interact. energy: -0.009 local terms energy: -69.711314 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -231.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.208482 (E_RNA) where: Base-Base interactions energy: -157.101 where: short stacking energy: -60.294 Base-Backbone interact. energy: 1.483 local terms energy: -75.591212 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -209.069755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.257496 (E_RNA) where: Base-Base interactions energy: -143.130 where: short stacking energy: -50.299 Base-Backbone interact. energy: -0.186 local terms energy: -65.941434 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 10693967 moves confirmed later: 11881842 all moves confirmed: 22575809 percent of confirmed moves: 2.821976 current total energy: -222.830525 recalc. total energy: -222.830525 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 10440837 moves confirmed later: 11555548 all moves confirmed: 21996385 percent of confirmed moves: 2.749548 current total energy: -212.338423 recalc. total energy: -212.338423 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 10545528 moves confirmed later: 11691702 all moves confirmed: 22237230 percent of confirmed moves: 2.779654 current total energy: -211.556471 recalc. total energy: -211.556471 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 10545780 moves confirmed later: 11708888 all moves confirmed: 22254668 percent of confirmed moves: 2.781833 current total energy: -220.482265 recalc. total energy: -220.482265 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 10698074 moves confirmed later: 11911837 all moves confirmed: 22609911 percent of confirmed moves: 2.826239 current total energy: -203.512658 recalc. total energy: -203.512658 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 10768470 moves confirmed later: 12002806 all moves confirmed: 22771276 percent of confirmed moves: 2.846410 current total energy: -174.792751 recalc. total energy: -174.792751 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 10753947 moves confirmed later: 11968448 all moves confirmed: 22722395 percent of confirmed moves: 2.840299 current total energy: -165.782034 recalc. total energy: -165.782034 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 10672763 moves confirmed later: 11874801 all moves confirmed: 22547564 percent of confirmed moves: 2.818446 current total energy: -193.935816 recalc. total energy: -193.935816 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 10553750 moves confirmed later: 11713392 all moves confirmed: 22267142 percent of confirmed moves: 2.783393 current total energy: -166.362202 recalc. total energy: -166.362202 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 10579541 moves confirmed later: 11728138 all moves confirmed: 22307679 percent of confirmed moves: 2.788460 current total energy: -164.032873 recalc. total energy: -164.032873 Time of doing 8000000 iterations: 4673.788 seconds